5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C26H25ClIN3O5S — CID 88571906

About 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 88571906) has the molecular formula C26H25ClIN3O5S and a molecular weight of 653.93 g/mol. Its IUPAC name is 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
• PubChem CID: 88571906
• Molecular Formula: C26H25ClIN3O5S
• Molecular Weight: 653.93 g/mol
• Exact Mass: 653.02
• IUPAC Name: 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
• SMILES: Cc1cc2c(c(Cl)c1C(=O)NC(C=O)Cn1ccc(S(C)(=O)=O)c1)CCN(C(=O)c1ccc(I)cc1)C2
• InChI: InChI=1S/C26H25ClIN3O5S/c1-16-11-18-12-31(26(34)17-3-5-19(28)6-4-17)10-8-22(18)24(27)23(16)25(33)29-20(15-32)13-30-9-7-21(14-30)37(2,35)36/h3-7,9,11,14-15,20H,8,10,12-13H2,1-2H3,(H,29,33)
• InChIKey: MCCXYMLJZVOGMN-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.93
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The IUPAC name of 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 88571906) is 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

What is the SMILES notation for 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The canonical SMILES for 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1cc2c(c(Cl)c1C(=O)NC(C=O)Cn1ccc(S(C)(=O)=O)c1)CCN(C(=O)c1ccc(I)cc1)C2.

What is the InChIKey of 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The InChIKey is MCCXYMLJZVOGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClIN3O5S/c1-16-11-18-12-31(26(34)17-3-5-19(28)6-4-17)10-8-22(18)24(27)23(16)25(33)29-20(15-32)13-30-9-7-21(14-30)37(2,35)36/h3-7,9,11,14-15,20H,8,10,12-13H2,1-2H3,(H,29,33).

What are the key properties of 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 653.93 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(4-iodobenzoyl)-7-methyl-N-[1-(3-methylsulfonylpyrrol-1-yl)-3-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 88571906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).