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

C30H27N3O5 — CID 92507457

About (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 92507457) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 92507457
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H27N3O5/c1-37-21-11-7-18(8-12-21)17-33-29(35)24-25(30(33)36)27(28(34)31-20-9-13-22(38-2)14-10-20)32-16-15-19-5-3-4-6-23(19)26(24)32/h3-16,24-27H,17H2,1-2H3,(H,31,34)/t24-,25+,26+,27-/m0/s1
• InChIKey: KVJDWPTYZIFSHS-YAOOYPAMSA-N
• XLogP: 3.85
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 92507457) is (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)Nc2ccc(OC)cc2)cc1.

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

The InChIKey is KVJDWPTYZIFSHS-YAOOYPAMSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-37-21-11-7-18(8-12-21)17-33-29(35)24-25(30(33)36)27(28(34)31-20-9-13-22(38-2)14-10-20)32-16-15-19-5-3-4-6-23(19)26(24)32/h3-16,24-27H,17H2,1-2H3,(H,31,34)/t24-,25+,26+,27-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-N-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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 509.56 g/mol, XLogP of 3.85, 6 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-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-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 92507457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).