(10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C29H24N4O7 — CID 98477537

About (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

(10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 98477537) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 98477537
• Molecular Formula: C29H24N4O7
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.16
• IUPAC Name: (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1
• InChI: InChI=1S/C29H24N4O7/c1-39-19-12-14-23(40-2)20(15-19)30-27(34)26-25-24(22-13-7-16-5-3-4-6-21(16)32(22)26)28(35)31(29(25)36)17-8-10-18(11-9-17)33(37)38/h3-15,22,24-26H,1-2H3,(H,30,34)/t22-,24-,25+,26+/m1/s1
• InChIKey: RMFPQTYHSOMBIJ-BPHNFWMXSA-N
• XLogP: 3.64
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 98477537) is (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1.

What is the InChIKey of (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is RMFPQTYHSOMBIJ-BPHNFWMXSA-N. The full InChI is InChI=1S/C29H24N4O7/c1-39-19-12-14-23(40-2)20(15-19)30-27(34)26-25-24(22-13-7-16-5-3-4-6-21(16)32(22)26)28(35)31(29(25)36)17-8-10-18(11-9-17)33(37)38/h3-15,22,24-26H,1-2H3,(H,30,34)/t22-,24-,25+,26+/m1/s1.

What are the key properties of (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

(10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 98477537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).