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

C28H21N5O7 — CID 98512861

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

(10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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 98512861) has the molecular formula C28H21N5O7 and a molecular weight of 539.50 g/mol. Its IUPAC name is (10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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: 98512861
• Molecular Formula: C28H21N5O7
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.14
• IUPAC Name: (10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1c3ccccc3C=C[C@H]21
• InChI: InChI=1S/C28H21N5O7/c1-15-14-19(33(39)40)11-13-20(15)31-27(35)23-22-12-6-16-4-2-3-5-21(16)30(22)25(24(23)28(31)36)26(34)29-17-7-9-18(10-8-17)32(37)38/h2-14,22-25H,1H3,(H,29,34)/t22-,23+,24-,25+/m1/s1
• InChIKey: YQCWNRLBUMQKIE-RCTAOEEJSA-N
• XLogP: 3.84
• TPSA: 156.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	3.84
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,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 98512861) is (10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1c3ccccc3C=C[C@H]21.

What is the InChIKey of (10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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 YQCWNRLBUMQKIE-RCTAOEEJSA-N. The full InChI is InChI=1S/C28H21N5O7/c1-15-14-19(33(39)40)11-13-20(15)31-27(35)23-22-12-6-16-4-2-3-5-21(16)30(22)25(24(23)28(31)36)26(34)29-17-7-9-18(10-8-17)32(37)38/h2-14,22-25H,1H3,(H,29,34)/t22-,23+,24-,25+/m1/s1.

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

(10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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 539.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(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 98512861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).