(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C36H38N4O3 — CID 118681136

IUPAC(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2
InChIInChI=1S/C36H38N4O3/c1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40/h3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42)/t25?,28-,36+/m0/s1
InChIKeyNDZXFWKWYVZVKD-KEIKGKGBSA-N
MW574.73 g/mol
LogP6.45
Rot. Bonds8

About (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118681136) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118681136
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2
InChIInChI=1S/C36H38N4O3/c1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40/h3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42)/t25?,28-,36+/m0/s1
InChIKeyNDZXFWKWYVZVKD-KEIKGKGBSA-N
XLogP6.45
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118681136) is (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1c(COc2ccccc2-c2cccc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)ccc2c1CCN(C(C)c1ccccn1)C2.
What is the InChIKey of (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is NDZXFWKWYVZVKD-KEIKGKGBSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-24-27(14-13-26-21-39(18-15-29(24)26)25(2)31-9-5-6-17-37-31)23-43-33-11-4-3-8-30(33)32-10-7-12-34(38-32)40-19-16-36(35(41)42)20-28(36)22-40/h3-14,17,25,28H,15-16,18-23H2,1-2H3,(H,41,42)/t25?,28-,36+/m0/s1.
What are the key properties of (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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 574.73 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-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 118681136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).