methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate

C26H24Cl3N3O6S — CID 59640824

About methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate

methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate (PubChem CID 59640824) has the molecular formula C26H24Cl3N3O6S and a molecular weight of 612.92 g/mol. Its IUPAC name is methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate
• PubChem CID: 59640824
• Molecular Formula: C26H24Cl3N3O6S
• Molecular Weight: 612.92 g/mol
• Exact Mass: 611.05
• IUPAC Name: methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate
• SMILES: COC(=O)C(Cn1ccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C26H24Cl3N3O6S/c1-38-26(35)21(14-31-9-7-18(13-31)39(2,36)37)30-24(33)22-20(28)11-16-12-32(10-8-19(16)23(22)29)25(34)15-3-5-17(27)6-4-15/h3-7,9,11,13,21H,8,10,12,14H2,1-2H3,(H,30,33)
• InChIKey: XUQCBBHXJVAWCW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.92
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate?

The IUPAC name of methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate (CID 59640824) is methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate.

What is the SMILES notation for methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate?

The canonical SMILES for methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate is COC(=O)C(Cn1ccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2.

What is the InChIKey of methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate?

The InChIKey is XUQCBBHXJVAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O6S/c1-38-26(35)21(14-31-9-7-18(13-31)39(2,36)37)30-24(33)22-20(28)11-16-12-32(10-8-19(16)23(22)29)25(34)15-3-5-17(27)6-4-15/h3-7,9,11,13,21H,8,10,12,14H2,1-2H3,(H,30,33).

What are the key properties of methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate?

methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate has a molecular weight of 612.92 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylpyrrol-1-yl)propanoate is sourced from PubChem (CID 59640824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).