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

C32H24ClN3O4 — CID 98178262

About (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98178262) has the molecular formula C32H24ClN3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98178262
• Molecular Formula: C32H24ClN3O4
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.15
• IUPAC Name: (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C32H24ClN3O4/c1-40-25-13-11-21(33)17-24(25)34-30(37)29-27-26(28-23-9-5-4-7-19(23)14-15-35(28)29)31(38)36(32(27)39)22-12-10-18-6-2-3-8-20(18)16-22/h2-17,26-29H,1H3,(H,34,37)/t26-,27+,28+,29-/m0/s1
• InChIKey: BSBDMTLSPORGCU-AUAHOFGGSA-N
• XLogP: 5.66
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	5.66
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 (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98178262) is (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

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

The InChIKey is BSBDMTLSPORGCU-AUAHOFGGSA-N. The full InChI is InChI=1S/C32H24ClN3O4/c1-40-25-13-11-21(33)17-24(25)34-30(37)29-27-26(28-23-9-5-4-7-19(23)14-15-35(28)29)31(38)36(32(27)39)22-12-10-18-6-2-3-8-20(18)16-22/h2-17,26-29H,1H3,(H,34,37)/t26-,27+,28+,29-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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 550.01 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-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 98178262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).