(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C35H39N3O5 — CID 118681037

IUPAC(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C35H39N3O5/c1-22-6-9-31(29(18-22)30-4-3-5-32(36-30)37-15-13-35(34(40)41)19-25(35)20-37)43-21-24-7-8-28-27(23(24)2)10-14-38(33(28)39)26-11-16-42-17-12-26/h3-9,18,25-26H,10-17,19-21H2,1-2H3,(H,40,41)/t25-,35+/m0/s1
InChIKeyKHEKXMAAKMURPP-YQPGIBNTSA-N
MW581.71 g/mol
LogP5.42
Rot. Bonds7

About (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118681037) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118681037
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Name(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1
InChIInChI=1S/C35H39N3O5/c1-22-6-9-31(29(18-22)30-4-3-5-32(36-30)37-15-13-35(34(40)41)19-25(35)20-37)43-21-24-7-8-28-27(23(24)2)10-14-38(33(28)39)26-11-16-42-17-12-26/h3-9,18,25-26H,10-17,19-21H2,1-2H3,(H,40,41)/t25-,35+/m0/s1
InChIKeyKHEKXMAAKMURPP-YQPGIBNTSA-N
XLogP5.42
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118681037) is (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3=O)c(-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1.
What is the InChIKey of (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is KHEKXMAAKMURPP-YQPGIBNTSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-22-6-9-31(29(18-22)30-4-3-5-32(36-30)37-15-13-35(34(40)41)19-25(35)20-37)43-21-24-7-8-28-27(23(24)2)10-14-38(33(28)39)26-11-16-42-17-12-26/h3-9,18,25-26H,10-17,19-21H2,1-2H3,(H,40,41)/t25-,35+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 581.71 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118681037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).