(1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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

C30H33N3O4S — CID 118680924

IUPAC(1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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(c1)CCN(C1COC1)C2
InChIInChI=1S/C30H33N3O4S/c1-19-3-2-4-25(26-18-38-29(31-26)33-10-8-30(28(34)35)12-23(30)14-33)27(19)37-15-20-5-6-22-13-32(24-16-36-17-24)9-7-21(22)11-20/h2-6,11,18,23-24H,7-10,12-17H2,1H3,(H,34,35)/t23-,30+/m0/s1
InChIKeyLJGVQIFBXRXNHA-YUDQIZAISA-N
MW531.68 g/mol
LogP4.76
Rot. Bonds7

About (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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-[[2-(oxetan-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 118680924) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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-[[2-(oxetan-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 CID118680924
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name(1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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(c1)CCN(C1COC1)C2
InChIInChI=1S/C30H33N3O4S/c1-19-3-2-4-25(26-18-38-29(31-26)33-10-8-30(28(34)35)12-23(30)14-33)27(19)37-15-20-5-6-22-13-32(24-16-36-17-24)9-7-21(22)11-20/h2-6,11,18,23-24H,7-10,12-17H2,1H3,(H,34,35)/t23-,30+/m0/s1
InChIKeyLJGVQIFBXRXNHA-YUDQIZAISA-N
XLogP4.76
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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-[[2-(oxetan-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 118680924) is (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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-[[2-(oxetan-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-[[2-(oxetan-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(c1)CCN(C1COC1)C2.
What is the InChIKey of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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 LJGVQIFBXRXNHA-YUDQIZAISA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-19-3-2-4-25(26-18-38-29(31-26)33-10-8-30(28(34)35)12-23(30)14-33)27(19)37-15-20-5-6-22-13-32(24-16-36-17-24)9-7-21(22)11-20/h2-6,11,18,23-24H,7-10,12-17H2,1H3,(H,34,35)/t23-,30+/m0/s1.
What are the key properties of (1R,6S)-3-[4-[3-methyl-2-[[2-(oxetan-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-[[2-(oxetan-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 531.68 g/mol, XLogP of 4.76, 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-[[2-(oxetan-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 118680924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).