(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C35H41N3O4 — CID 118680860

IUPAC(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C35H41N3O4/c1-23-5-3-6-29(31-7-4-8-32(36-31)38-14-12-35(34(39)40)19-27(35)20-38)33(23)42-22-25-17-24(2)30-21-37(13-9-26(30)18-25)28-10-15-41-16-11-28/h3-8,17-18,27-28H,9-16,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1
InChIKeyCZYBVVDIQRFZAS-JCVFDAPQSA-N
MW567.73 g/mol
LogP5.78
Rot. Bonds7

About (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680860) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680860
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Name(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C35H41N3O4/c1-23-5-3-6-29(31-7-4-8-32(36-31)38-14-12-35(34(39)40)19-27(35)20-38)33(23)42-22-25-17-24(2)30-21-37(13-9-26(30)18-25)28-10-15-41-16-11-28/h3-8,17-18,27-28H,9-16,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1
InChIKeyCZYBVVDIQRFZAS-JCVFDAPQSA-N
XLogP5.78
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,6S)-3-[6-[2-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680854
(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681123
(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-[(3S)-oxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681135
(3S,4S)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid
CID 118681157
(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118674276
(1R,6S)-3-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118674292
(1R,6S)-3-[6-[2-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680848
(1R,6S)-3-[6-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680849
(1R,6S)-3-[6-[2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680850
(1R,6S)-3-[6-[2-[[2-(1,4-dioxan-2-ylmethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680851
(1R,6S)-3-[6-[2-[[5-methyl-2-[(3S)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680852
(1R,6S)-3-[6-[2-[[5-methyl-2-[(3R)-oxolan-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680853

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680860) is (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-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-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is CZYBVVDIQRFZAS-JCVFDAPQSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-23-5-3-6-29(31-7-4-8-32(36-31)38-14-12-35(34(39)40)19-27(35)20-38)33(23)42-22-25-17-24(2)30-21-37(13-9-26(30)18-25)28-10-15-41-16-11-28/h3-8,17-18,27-28H,9-16,19-22H2,1-2H3,(H,39,40)/t27-,35+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 5.78, 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-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).