4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide

C28H24N2O3 — CID 1472511

About 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide

4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide (PubChem CID 1472511) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide
• PubChem CID: 1472511
• Molecular Formula: C28H24N2O3
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.18
• IUPAC Name: 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H24N2O3/c1-15(2)29-26(31)16-11-13-17(14-12-16)30-27(32)24-22-18-7-3-4-8-19(18)23(25(24)28(30)33)21-10-6-5-9-20(21)22/h3-15,22-25H,1-2H3,(H,29,31)/t22?,23?,24-,25-/m0/s1
• InChIKey: ITCMLVHUAKSTCM-OVKIHRCZSA-N
• XLogP: 4.22
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide (CID 1472511) is 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide?

The InChIKey is ITCMLVHUAKSTCM-OVKIHRCZSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-15(2)29-26(31)16-11-13-17(14-12-16)30-27(32)24-22-18-7-3-4-8-19(18)23(25(24)28(30)33)21-10-6-5-9-20(21)22/h3-15,22-25H,1-2H3,(H,29,31)/t22?,23?,24-,25-/m0/s1.

What are the key properties of 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide?

4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide has a molecular weight of 436.51 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1472511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).