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

C31H34N4O4 — CID 118681753

IUPAC(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2
InChIInChI=1S/C31H34N4O4/c1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t23-,31-/m0/s1
InChIKeyYUWQASDAEUVNSX-FWUCURJTSA-N
MW526.64 g/mol
LogP4.01
Rot. Bonds7

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

(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118681753) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118681753
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2
InChIInChI=1S/C31H34N4O4/c1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t23-,31-/m0/s1
InChIKeyYUWQASDAEUVNSX-FWUCURJTSA-N
XLogP4.01
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-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-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118681753) is (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1cc(COc2c(C)cccc2-c2ccnc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)cc2c1CN(C1COC1)CC2.
What is the InChIKey of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is YUWQASDAEUVNSX-FWUCURJTSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-19-4-3-5-25(27-6-8-32-30(33-27)35-13-23-12-31(23,18-35)29(36)37)28(19)39-15-21-10-20(2)26-14-34(24-16-38-17-24)9-7-22(26)11-21/h3-6,8,10-11,23-24H,7,9,12-18H2,1-2H3,(H,36,37)/t23-,31-/m0/s1.
What are the key properties of (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 526.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118681753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).