5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C29H24ClN5O4 — CID 42762519

About 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762519) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42762519
• Molecular Formula: C29H24ClN5O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.15
• IUPAC Name: 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C29H24ClN5O4/c30-26-15-23(35(38)39)8-9-24(26)29(37)33-22-7-10-27(34-13-11-20-5-1-2-6-21(20)18-34)25(14-22)28(36)32-17-19-4-3-12-31-16-19/h1-10,12,14-16H,11,13,17-18H2,(H,32,36)(H,33,37)
• InChIKey: VLVMTDCHZCJVLY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 42762519) is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is VLVMTDCHZCJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c30-26-15-23(35(38)39)8-9-24(26)29(37)33-22-7-10-27(34-13-11-20-5-1-2-6-21(20)18-34)25(14-22)28(36)32-17-19-4-3-12-31-16-19/h1-10,12,14-16H,11,13,17-18H2,(H,32,36)(H,33,37).

What are the key properties of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 542.00 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).