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

C32H35N3O4 — CID 118680864

IUPAC(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2
InChIInChI=1S/C32H35N3O4/c1-20-5-3-6-26(28-7-4-8-29(33-28)35-14-24-13-32(24,19-35)31(36)37)30(20)39-16-22-11-21(2)27-15-34(25-17-38-18-25)10-9-23(27)12-22/h3-8,11-12,24-25H,9-10,13-19H2,1-2H3,(H,36,37)/t24-,32-/m0/s1
InChIKeyWVDIRQSFNCPXHQ-BNHRFMORSA-N
MW525.65 g/mol
LogP4.61
Rot. Bonds7

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

(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680864) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680864
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2
InChIInChI=1S/C32H35N3O4/c1-20-5-3-6-26(28-7-4-8-29(33-28)35-14-24-13-32(24,19-35)31(36)37)30(20)39-16-22-11-21(2)27-15-34(25-17-38-18-25)10-9-23(27)12-22/h3-8,11-12,24-25H,9-10,13-19H2,1-2H3,(H,36,37)/t24-,32-/m0/s1
InChIKeyWVDIRQSFNCPXHQ-BNHRFMORSA-N
XLogP4.61
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-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-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680864) is (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1cc(COc2c(C)cccc2-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2.
What is the InChIKey of (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is WVDIRQSFNCPXHQ-BNHRFMORSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20-5-3-6-26(28-7-4-8-29(33-28)35-14-24-13-32(24,19-35)31(36)37)30(20)39-16-22-11-21(2)27-15-34(25-17-38-18-25)10-9-23(27)12-22/h3-8,11-12,24-25H,9-10,13-19H2,1-2H3,(H,36,37)/t24-,32-/m0/s1.
What are the key properties of (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 4.61, 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-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).