5-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)pentyl 4-methoxyphenethylcarbamate

ID: ALA2385325

PubChem CID: 71660290

Max Phase: Preclinical

Molecular Formula: C27H38N2O5

Molecular Weight: 470.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1

Standard InChI:  InChI=1S/C27H38N2O5/c1-29-16-14-21-18-25(32-3)26(33-4)19-23(21)24(29)8-6-5-7-17-34-27(30)28-15-13-20-9-11-22(31-2)12-10-20/h9-12,18-19,24H,5-8,13-17H2,1-4H3,(H,28,30)

Standard InChI Key:  ZONPAYRDMIMXCO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2385325

   5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-[2-(4-methoxyphenyl)ethyl]carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.61

Molecular Weight (Monoisotopic): 470.2781

AlogP: 4.77

#Rotatable Bonds: 12

Polar Surface Area: 69.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 4.66

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: 0.20

References

1. Galán A, Moreno L, Párraga J, Serrano Á, Sanz MJ, Cortes D, Cabedo N..  (2013)  Novel isoquinoline derivatives as antimicrobial agents.,  21  (11): [PMID:23601815] [10.1016/j.bmc.2013.03.042]

Source

Source(1):

• Scientific Literature