(1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C29H23ClN4O5 — CID 6358472

About (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 6358472) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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: (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 6358472
• Molecular Formula: C29H23ClN4O5
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.14
• IUPAC Name: (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H23ClN4O5/c1-15-11-16(2)13-19(12-15)33-28(36)23-24(29(33)37)26(32-10-9-17-5-3-4-6-20(17)25(23)32)27(35)31-18-7-8-21(30)22(14-18)34(38)39/h3-14,23-26H,1-2H3,(H,31,35)/t23-,24+,25+,26-/m0/s1
• InChIKey: QJTICNCAZQDWIA-QUMGSSFMSA-N
• XLogP: 5.02
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	5.02
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 (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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 (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 6358472) is (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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 (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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 (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.

What is the InChIKey of (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is QJTICNCAZQDWIA-QUMGSSFMSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-15-11-16(2)13-19(12-15)33-28(36)23-24(29(33)37)26(32-10-9-17-5-3-4-6-20(17)25(23)32)27(35)31-18-7-8-21(30)22(14-18)34(38)39/h3-14,23-26H,1-2H3,(H,31,35)/t23-,24+,25+,26-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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 542.98 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-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 6358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).