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

C31H35N3O4S — CID 118680981

IUPAC(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1
InChIInChI=1S/C31H35N3O4S/c1-20-2-5-28(26(12-20)27-18-39-30(32-27)34-16-24-14-31(24,19-34)29(35)36)38-17-21-3-4-23-15-33(9-6-22(23)13-21)25-7-10-37-11-8-25/h2-5,12-13,18,24-25H,6-11,14-17,19H2,1H3,(H,35,36)/t24-,31-/m0/s1
InChIKeyCTSDVPDKHMTOCM-DLLPINGYSA-N
MW545.71 g/mol
LogP5.15
Rot. Bonds7

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

(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680981) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680981
Molecular FormulaC31H35N3O4S
Molecular Weight545.71 g/mol
Exact Mass545.23
IUPAC Name(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1
InChIInChI=1S/C31H35N3O4S/c1-20-2-5-28(26(12-20)27-18-39-30(32-27)34-16-24-14-31(24,19-34)29(35)36)38-17-21-3-4-23-15-33(9-6-22(23)13-21)25-7-10-37-11-8-25/h2-5,12-13,18,24-25H,6-11,14-17,19H2,1H3,(H,35,36)/t24-,31-/m0/s1
InChIKeyCTSDVPDKHMTOCM-DLLPINGYSA-N
XLogP5.15
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-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-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680981) is (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCOCC2)C3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1.
What is the InChIKey of (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is CTSDVPDKHMTOCM-DLLPINGYSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-20-2-5-28(26(12-20)27-18-39-30(32-27)34-16-24-14-31(24,19-34)29(35)36)38-17-21-3-4-23-15-33(9-6-22(23)13-21)25-7-10-37-11-8-25/h2-5,12-13,18,24-25H,6-11,14-17,19H2,1H3,(H,35,36)/t24-,31-/m0/s1.
What are the key properties of (1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 545.71 g/mol, XLogP of 5.15, 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-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).