N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C29H32ClN5O4 — CID 139801554

About N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801554) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801554
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: Cn1nc(N(CCN2CCC(C(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCCC2
• InChI: InChI=1S/C29H32ClN5O4/c1-32-26-5-3-2-4-25(26)28(31-32)34(29(37)22-8-12-24(13-9-22)35(38)39)19-18-33-16-14-21(15-17-33)27(36)20-6-10-23(30)11-7-20/h6-13,21H,2-5,14-19H2,1H3
• InChIKey: BSUFWLCTBIHXES-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 101.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801554) is N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc(N(CCN2CCC(C(=O)c3ccc(Cl)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCCC2.

What is the InChIKey of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The InChIKey is BSUFWLCTBIHXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-32-26-5-3-2-4-25(26)28(31-32)34(29(37)22-8-12-24(13-9-22)35(38)39)19-18-33-16-14-21(15-17-33)27(36)20-6-10-23(30)11-7-20/h6-13,21H,2-5,14-19H2,1H3.

What are the key properties of N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 550.06 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).