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

C29H25N3O4 — CID 124773579

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

(1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124773579) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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: (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 124773579
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C29H25N3O4/c1-36-21-13-11-20(12-14-21)30-27(33)26-24-23(25-22-10-6-5-9-19(22)15-16-31(25)26)28(34)32(29(24)35)17-18-7-3-2-4-8-18/h2-16,23-26H,17H2,1H3,(H,30,33)/t23-,24-,25+,26+/m1/s1
• InChIKey: JCIZSPTVSDDPDB-XPGKHFPBSA-N
• XLogP: 3.84
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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 (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124773579) is (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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 (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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 (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is JCIZSPTVSDDPDB-XPGKHFPBSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-36-21-13-11-20(12-14-21)30-27(33)26-24-23(25-22-10-6-5-9-19(22)15-16-31(25)26)28(34)32(29(24)35)17-18-7-3-2-4-8-18/h2-16,23-26H,17H2,1H3,(H,30,33)/t23-,24-,25+,26+/m1/s1.

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

(1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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 479.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-14-benzyl-N-(4-methoxyphenyl)-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 124773579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).