(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C35H41N3O4 — CID 118680882

IUPAC(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1
InChIInChI=1S/C35H41N3O4/c1-22-7-8-32(29(15-22)31-5-4-6-33(36-31)38-18-26-17-35(26,21-38)34(39)40)42-20-25-16-23(2)30-19-37(12-9-28(30)24(25)3)27-10-13-41-14-11-27/h4-8,15-16,26-27H,9-14,17-21H2,1-3H3,(H,39,40)/t26-,35-/m0/s1
InChIKeyCEXJYJOURZQTLI-CYFIQEHSSA-N
MW567.73 g/mol
LogP5.70
Rot. Bonds7

About (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680882) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680882
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Name(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1
InChIInChI=1S/C35H41N3O4/c1-22-7-8-32(29(15-22)31-5-4-6-33(36-31)38-18-26-17-35(26,21-38)34(39)40)42-20-25-16-23(2)30-19-37(12-9-28(30)24(25)3)27-10-13-41-14-11-27/h4-8,15-16,26-27H,9-14,17-21H2,1-3H3,(H,39,40)/t26-,35-/m0/s1
InChIKeyCEXJYJOURZQTLI-CYFIQEHSSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680882) is (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1ccc(OCc2cc(C)c3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.
What is the InChIKey of (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is CEXJYJOURZQTLI-CYFIQEHSSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-22-7-8-32(29(15-22)31-5-4-6-33(36-31)38-18-26-17-35(26,21-38)34(39)40)42-20-25-16-23(2)30-19-37(12-9-28(30)24(25)3)27-10-13-41-14-11-27/h4-8,15-16,26-27H,9-14,17-21H2,1-3H3,(H,39,40)/t26-,35-/m0/s1.
What are the key properties of (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[6-[2-[[5,8-dimethyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).