(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

C33H37N3O4 — CID 118674292

IUPAC(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
SMILESO=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2
InChIInChI=1S/C33H37N3O4/c37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27/h1-9,18,26-27H,10-17,19-22H2,(H,37,38)/t26-,33+/m0/s1
InChIKeyNYXZUOBTGHDGOQ-OOOSNSGVSA-N
MW539.68 g/mol
LogP5.17
Rot. Bonds7

About (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

(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 (PubChem CID 118674292) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118674292
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name(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
SMILESO=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2
InChIInChI=1S/C33H37N3O4/c37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27/h1-9,18,26-27H,10-17,19-22H2,(H,37,38)/t26-,33+/m0/s1
InChIKeyNYXZUOBTGHDGOQ-OOOSNSGVSA-N
XLogP5.17
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4)CCN(C4CCOCC4)C5)n3)C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is NYXZUOBTGHDGOQ-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H37N3O4/c37-32(38)33-13-15-36(21-26(33)19-33)31-7-3-5-29(34-31)28-4-1-2-6-30(28)40-22-23-8-9-25-20-35(14-10-24(25)18-23)27-11-16-39-17-12-27/h1-9,18,26-27H,10-17,19-22H2,(H,37,38)/t26-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.68 g/mol, XLogP of 5.17, 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-[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 is sourced from PubChem (CID 118674292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).