2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C33H30Cl2N2O5S — CID 143894146

About 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 143894146) has the molecular formula C33H30Cl2N2O5S and a molecular weight of 637.59 g/mol. Its IUPAC name is 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 143894146
• Molecular Formula: C33H30Cl2N2O5S
• Molecular Weight: 637.59 g/mol
• Exact Mass: 636.13
• IUPAC Name: 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(CC(NC(=C2CC2)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)CC=C4)C3)C(=O)O)c1
• InChI: InChI=1S/C33H30Cl2N2O5S/c1-43(41,42)25-7-2-4-19(14-25)15-28(33(39)40)36-31(21-9-10-21)29-27(34)17-24-18-37(13-12-26(24)30(29)35)32(38)23-11-8-20-5-3-6-22(20)16-23/h2-5,7-8,11,14,16-17,28,36H,6,9-10,12-13,15,18H2,1H3,(H,39,40)
• InChIKey: HICYPECDUZWCLM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 143894146) is 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(NC(=C2CC2)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)CC=C4)C3)C(=O)O)c1.

What is the InChIKey of 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is HICYPECDUZWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N2O5S/c1-43(41,42)25-7-2-4-19(14-25)15-28(33(39)40)36-31(21-9-10-21)29-27(34)17-24-18-37(13-12-26(24)30(29)35)32(38)23-11-8-20-5-3-6-22(20)16-23/h2-5,7-8,11,14,16-17,28,36H,6,9-10,12-13,15,18H2,1H3,(H,39,40).

What are the key properties of 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 637.59 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclopropylidene-[5,7-dichloro-2-(3H-indene-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 143894146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).