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

C28H22N4O6 — CID 124816372

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

(1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124816372) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 124816372
• Molecular Formula: C28H22N4O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.15
• IUPAC Name: (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C28H22N4O6/c1-38-21-12-11-18(32(36)37)15-20(21)31-27(34)22-23(28(31)35)25(26(33)29-17-8-3-2-4-9-17)30-14-13-16-7-5-6-10-19(16)24(22)30/h2-15,22-25H,1H3,(H,29,33)/t22-,23+,24-,25+/m0/s1
• InChIKey: APYOWEFPEDOEQV-FQUZAXHOSA-N
• XLogP: 3.76
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124816372) is (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccccc1.

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

The InChIKey is APYOWEFPEDOEQV-FQUZAXHOSA-N. The full InChI is InChI=1S/C28H22N4O6/c1-38-21-12-11-18(32(36)37)15-20(21)31-27(34)22-23(28(31)35)25(26(33)29-17-8-3-2-4-9-17)30-14-13-16-7-5-6-10-19(16)24(22)30/h2-15,22-25H,1H3,(H,29,33)/t22-,23+,24-,25+/m0/s1.

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

(1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 124816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).