(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C32H37N3O4S — CID 118680928

IUPAC(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOC1)C2
InChIInChI=1S/C32H37N3O4S/c1-20-4-3-5-27(28-19-40-31(33-28)35-12-10-32(30(36)37)14-24(32)16-35)29(20)39-17-23-7-6-22-15-34(25-9-13-38-18-25)11-8-26(22)21(23)2/h3-7,19,24-25H,8-18H2,1-2H3,(H,36,37)/t24-,25?,32+/m0/s1
InChIKeyVLRFEXBELUIROJ-PAQZSMAGSA-N
MW559.73 g/mol
LogP5.45
Rot. Bonds7

About (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680928) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID118680928
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC Name(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOC1)C2
InChIInChI=1S/C32H37N3O4S/c1-20-4-3-5-27(28-19-40-31(33-28)35-12-10-32(30(36)37)14-24(32)16-35)29(20)39-17-23-7-6-22-15-34(25-9-13-38-18-25)11-8-26(22)21(23)2/h3-7,19,24-25H,8-18H2,1-2H3,(H,36,37)/t24-,25?,32+/m0/s1
InChIKeyVLRFEXBELUIROJ-PAQZSMAGSA-N
XLogP5.45
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680928) is (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is Cc1cccc(-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)c1OCc1ccc2c(c1C)CCN(C1CCOC1)C2.
What is the InChIKey of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is VLRFEXBELUIROJ-PAQZSMAGSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-20-4-3-5-27(28-19-40-31(33-28)35-12-10-32(30(36)37)14-24(32)16-35)29(20)39-17-23-7-6-22-15-34(25-9-13-38-18-25)11-8-26(22)21(23)2/h3-7,19,24-25H,8-18H2,1-2H3,(H,36,37)/t24-,25?,32+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 559.73 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[4-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).