N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C27H25ClN4O5 — CID 3542941

About N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 3542941) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 3542941
• Molecular Formula: C27H25ClN4O5
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1C2C(=O)N(C3CCCCC3)C(=O)C2C2c3ccccc3C=CN12
• InChI: InChI=1S/C27H25ClN4O5/c28-19-11-10-17(32(36)37)14-20(19)29-25(33)24-22-21(23-18-9-5-4-6-15(18)12-13-30(23)24)26(34)31(27(22)35)16-7-2-1-3-8-16/h4-6,9-14,16,21-24H,1-3,7-8H2,(H,29,33)
• InChIKey: ODMPTMZAVMUCBV-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 3542941) is N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1C2C(=O)N(C3CCCCC3)C(=O)C2C2c3ccccc3C=CN12.

What is the InChIKey of N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is ODMPTMZAVMUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c28-19-11-10-17(32(36)37)14-20(19)29-25(33)24-22-21(23-18-9-5-4-6-15(18)12-13-30(23)24)26(34)31(27(22)35)16-7-2-1-3-8-16/h4-6,9-14,16,21-24H,1-3,7-8H2,(H,29,33).

What are the key properties of N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 520.97 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 3542941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).