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

C33H37N3O4 — CID 118680866

IUPAC(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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(C1CCOC1)CC2
InChIInChI=1S/C33H37N3O4/c1-21-5-3-6-27(29-7-4-8-30(34-29)36-16-25-15-33(25,20-36)32(37)38)31(21)40-18-23-13-22(2)28-17-35(11-9-24(28)14-23)26-10-12-39-19-26/h3-8,13-14,25-26H,9-12,15-20H2,1-2H3,(H,37,38)/t25-,26?,33-/m0/s1
InChIKeyMEGGMDJNTHBGBC-CREVGJFMSA-N
MW539.68 g/mol
LogP5.00
Rot. Bonds7

About (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680866) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680866
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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(C1CCOC1)CC2
InChIInChI=1S/C33H37N3O4/c1-21-5-3-6-27(29-7-4-8-30(34-29)36-16-25-15-33(25,20-36)32(37)38)31(21)40-18-23-13-22(2)28-17-35(11-9-24(28)14-23)26-10-12-39-19-26/h3-8,13-14,25-26H,9-12,15-20H2,1-2H3,(H,37,38)/t25-,26?,33-/m0/s1
InChIKeyMEGGMDJNTHBGBC-CREVGJFMSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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-(oxolan-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-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680866) is (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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-(oxolan-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-(oxolan-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(C1CCOC1)CC2.
What is the InChIKey of (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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 MEGGMDJNTHBGBC-CREVGJFMSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-21-5-3-6-27(29-7-4-8-30(34-29)36-16-25-15-33(25,20-36)32(37)38)31(21)40-18-23-13-22(2)28-17-35(11-9-24(28)14-23)26-10-12-39-19-26/h3-8,13-14,25-26H,9-12,15-20H2,1-2H3,(H,37,38)/t25-,26?,33-/m0/s1.
What are the key properties of (1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-(oxolan-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-(oxolan-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 539.68 g/mol, XLogP of 5.00, 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-(oxolan-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 118680866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).