N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide

C29H25N5O6 — CID 176914766

About N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide

N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide (PubChem CID 176914766) has the molecular formula C29H25N5O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
• PubChem CID: 176914766
• Molecular Formula: C29H25N5O6
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)NC(=O)C21Cc2ccccc2NC1=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C29H25N5O6/c35-25(17-11-13-33(14-12-17)26(36)20-6-2-4-8-24(20)34(39)40)30-19-9-10-21-23(15-19)32-28(38)29(21)16-18-5-1-3-7-22(18)31-27(29)37/h1-10,15,17H,11-14,16H2,(H,30,35)(H,31,37)(H,32,38)
• InChIKey: XDNNWAIHYFCSFO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 150.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide?

The IUPAC name of N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide (CID 176914766) is N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide.

What is the SMILES notation for N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide?

The canonical SMILES for N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)NC(=O)C21Cc2ccccc2NC1=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1.

What is the InChIKey of N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide?

The InChIKey is XDNNWAIHYFCSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O6/c35-25(17-11-13-33(14-12-17)26(36)20-6-2-4-8-24(20)34(39)40)30-19-9-10-21-23(15-19)32-28(38)29(21)16-18-5-1-3-7-22(18)31-27(29)37/h1-10,15,17H,11-14,16H2,(H,30,35)(H,31,37)(H,32,38).

What are the key properties of N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide?

N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2'-dioxospiro[1,4-dihydroquinoline-3,3'-1H-indole]-6'-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 176914766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).