N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

C30H35N5O4 — CID 139801423

About N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide

N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (PubChem CID 139801423) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• PubChem CID: 139801423
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
• SMILES: Cn1nc2c(c1N(CCCN1CCC(C(=O)c3ccccc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2
• InChI: InChI=1S/C30H35N5O4/c1-32-29(26-10-5-6-11-27(26)31-32)34(30(37)24-12-14-25(15-13-24)35(38)39)19-7-18-33-20-16-23(17-21-33)28(36)22-8-3-2-4-9-22/h2-4,8-9,12-15,23H,5-7,10-11,16-21H2,1H3
• InChIKey: YWFJSPGMAJTUAV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 101.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.84
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-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide?

The IUPAC name of N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide (CID 139801423) is N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide.

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

The canonical SMILES for N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is Cn1nc2c(c1N(CCCN1CCC(C(=O)c3ccccc3)CC1)C(=O)c1ccc([N+](=O)[O-])cc1)CCCC2.

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

The InChIKey is YWFJSPGMAJTUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-32-29(26-10-5-6-11-27(26)31-32)34(30(37)24-12-14-25(15-13-24)35(38)39)19-7-18-33-20-16-23(17-21-33)28(36)22-8-3-2-4-9-22/h2-4,8-9,12-15,23H,5-7,10-11,16-21H2,1H3.

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

N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide has a molecular weight of 529.64 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-benzoylpiperidin-1-yl)propyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 139801423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).