(1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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

C33H39N3O4S — CID 118680931

About (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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 118680931) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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: 118680931
• Molecular Formula: C33H39N3O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.27
• IUPAC Name: (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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
• SMILES: Cc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCCOC1)CC2
• InChI: InChI=1S/C33H39N3O4S/c1-21-5-3-7-27(29-20-41-32(34-29)36-11-9-33(31(37)38)15-25(33)16-36)30(21)40-18-23-13-22(2)28-17-35(10-8-24(28)14-23)26-6-4-12-39-19-26/h3,5,7,13-14,20,25-26H,4,6,8-12,15-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1
• InChIKey: PQHDTCZCKXGWBI-KNOIUALASA-N
• XLogP: 5.84
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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 118680931) is (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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 Cc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@]4(C(=O)O)C[C@H]4C3)n2)cc2c1CN(C1CCCOC1)CC2.

What is the InChIKey of (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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 PQHDTCZCKXGWBI-KNOIUALASA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-21-5-3-7-27(29-20-41-32(34-29)36-11-9-33(31(37)38)15-25(33)16-36)30(21)40-18-23-13-22(2)28-17-35(10-8-24(28)14-23)26-6-4-12-39-19-26/h3,5,7,13-14,20,25-26H,4,6,8-12,15-19H2,1-2H3,(H,37,38)/t25-,26?,33+/m0/s1.

What are the key properties of (1R,6S)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-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-[[8-methyl-2-(oxan-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 573.76 g/mol, XLogP of 5.84, 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-[[8-methyl-2-(oxan-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 118680931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).