3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C33H37Cl2N5O4 — CID 59478349

About 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478349) has the molecular formula C33H37Cl2N5O4 and a molecular weight of 638.60 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478349
• Molecular Formula: C33H37Cl2N5O4
• Molecular Weight: 638.60 g/mol
• Exact Mass: 637.22
• IUPAC Name: 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN(C)CCNC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H37Cl2N5O4/c1-39(2)18-17-37-31(41)26-12-5-6-13-28(26)40-30(25-15-14-21(34)19-27(25)35)29(23-10-3-4-11-24(23)33(40)43)32(42)38-44-20-22-9-7-8-16-36-22/h3-4,7-11,14-16,19,26,28-30H,5-6,12-13,17-18,20H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: KXZVRLQLQZKLET-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478349) is 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is CN(C)CCNC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccn2)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is KXZVRLQLQZKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O4/c1-39(2)18-17-37-31(41)26-12-5-6-13-28(26)40-30(25-15-14-21(34)19-27(25)35)29(23-10-3-4-11-24(23)33(40)43)32(42)38-44-20-22-9-7-8-16-36-22/h3-4,7-11,14-16,19,26,28-30H,5-6,12-13,17-18,20H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 638.60 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-2-[2-[2-(dimethylamino)ethylcarbamoyl]cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).