1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide

C29H20Cl5N3O2 — CID 160572687

About 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide

1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide (PubChem CID 160572687) has the molecular formula C29H20Cl5N3O2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide
• PubChem CID: 160572687
• Molecular Formula: C29H20Cl5N3O2
• Molecular Weight: 619.76 g/mol
• Exact Mass: 617.00
• IUPAC Name: 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide
• SMILES: CC(Cc1ccccc1)NC(=O)c1ccc2c(Cl)cnc(Cl)c2c1.O=C(Cl)c1ccc2c(Cl)cnc(Cl)c2c1
• InChI: InChI=1S/C19H16Cl2N2O.C10H4Cl3NO/c1-12(9-13-5-3-2-4-6-13)23-19(24)14-7-8-15-16(10-14)18(21)22-11-17(15)20;11-8-4-14-9(12)7-3-5(10(13)15)1-2-6(7)8/h2-8,10-12H,9H2,1H3,(H,23,24);1-4H
• InChIKey: RATFCRBRGCFQJK-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide?

The IUPAC name of 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide (CID 160572687) is 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide.

What is the SMILES notation for 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide?

The canonical SMILES for 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide is CC(Cc1ccccc1)NC(=O)c1ccc2c(Cl)cnc(Cl)c2c1.O=C(Cl)c1ccc2c(Cl)cnc(Cl)c2c1.

What is the InChIKey of 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide?

The InChIKey is RATFCRBRGCFQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O.C10H4Cl3NO/c1-12(9-13-5-3-2-4-6-13)23-19(24)14-7-8-15-16(10-14)18(21)22-11-17(15)20;11-8-4-14-9(12)7-3-5(10(13)15)1-2-6(7)8/h2-8,10-12H,9H2,1H3,(H,23,24);1-4H.

What are the key properties of 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide?

1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide has a molecular weight of 619.76 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dichloroisoquinoline-7-carbonyl chloride;1,4-dichloro-N-(1-phenylpropan-2-yl)isoquinoline-7-carboxamide is sourced from PubChem (CID 160572687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).