2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide

C30H27N3O5 — CID 3519921

About 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide (PubChem CID 3519921) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide.

Molecular Properties

• Compound Name: 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide
• PubChem CID: 3519921
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide
• SMILES: CCCCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
• InChI: InChI=1S/C30H27N3O5/c1-2-3-15-23(28(34)31-17-9-8-10-18(16-17)33(37)38)32-29(35)26-24-19-11-4-5-12-20(19)25(27(26)30(32)36)22-14-7-6-13-21(22)24/h4-14,16,23-27H,2-3,15H2,1H3,(H,31,34)
• InChIKey: UTEAFPXTMLQYLI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide?

The IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide (CID 3519921) is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide.

What is the SMILES notation for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide?

The canonical SMILES for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide is CCCCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.

What is the InChIKey of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide?

The InChIKey is UTEAFPXTMLQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-2-3-15-23(28(34)31-17-9-8-10-18(16-17)33(37)38)32-29(35)26-24-19-11-4-5-12-20(19)25(27(26)30(32)36)22-14-7-6-13-21(22)24/h4-14,16,23-27H,2-3,15H2,1H3,(H,31,34).

What are the key properties of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide?

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide has a molecular weight of 509.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide is sourced from PubChem (CID 3519921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).