(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C34H41N3O5S — CID 118680935

About (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 118680935) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
• PubChem CID: 118680935
• Molecular Formula: C34H41N3O5S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.28
• IUPAC Name: (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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)c(C)c2c1CN(CC1COCCO1)CC2
• InChI: InChI=1S/C34H41N3O5S/c1-21-5-4-6-28(30-20-43-33(35-30)37-10-8-34(32(38)39)14-25(34)15-37)31(21)42-18-24-13-22(2)29-17-36(9-7-27(29)23(24)3)16-26-19-40-11-12-41-26/h4-6,13,20,25-26H,7-12,14-19H2,1-3H3,(H,38,39)/t25-,26?,34+/m0/s1
• InChIKey: ZKDACVNYODPAPS-ZXXPQTFISA-N
• XLogP: 5.39
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The IUPAC name of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 118680935) is (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

What is the SMILES notation for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The canonical SMILES for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-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)c(C)c2c1CN(CC1COCCO1)CC2.

What is the InChIKey of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

The InChIKey is ZKDACVNYODPAPS-ZXXPQTFISA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-21-5-4-6-28(30-20-43-33(35-30)37-10-8-34(32(38)39)14-25(34)15-37)31(21)42-18-24-13-22(2)29-17-36(9-7-27(29)23(24)3)16-26-19-40-11-12-41-26/h4-6,13,20,25-26H,7-12,14-19H2,1-3H3,(H,38,39)/t25-,26?,34+/m0/s1.

What are the key properties of (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?

(1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 603.79 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-3-[4-[2-[[2-(1,4-dioxan-2-ylmethyl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 118680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).