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

C33H26N2O3 — CID 2178888

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

N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide (PubChem CID 2178888) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
• PubChem CID: 2178888
• Molecular Formula: C33H26N2O3
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
• SMILES: C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C33H26N2O3/c1-33-28-25-13-7-5-11-23(25)27(24-12-6-8-14-26(24)28)29(33)31(37)35(32(33)38)22-17-15-21(16-18-22)30(36)34-19-20-9-3-2-4-10-20/h2-18,27-29H,19H2,1H3,(H,34,36)/t27?,28?,29-,33+/m1/s1
• InChIKey: FYQPNPNFZFGUIS-CMYZZGIHSA-N
• XLogP: 5.40
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.40
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 N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide?

The IUPAC name of N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide (CID 2178888) is N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide.

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

The canonical SMILES for N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide is C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21.

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

The InChIKey is FYQPNPNFZFGUIS-CMYZZGIHSA-N. The full InChI is InChI=1S/C33H26N2O3/c1-33-28-25-13-7-5-11-23(25)27(24-12-6-8-14-26(24)28)29(33)31(37)35(32(33)38)22-17-15-21(16-18-22)30(36)34-19-20-9-3-2-4-10-20/h2-18,27-29H,19H2,1H3,(H,34,36)/t27?,28?,29-,33+/m1/s1.

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

N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(15S,19S)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide is sourced from PubChem (CID 2178888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).