N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide

C34H27N3O4 — CID 126229501

About N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide

N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide (PubChem CID 126229501) has the molecular formula C34H27N3O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide
• PubChem CID: 126229501
• Molecular Formula: C34H27N3O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1
• InChI: InChI=1S/C34H27N3O4/c1-41-23-13-9-12-22(18-23)31(38)36-35-20-34-26-16-7-5-14-24(26)28(25-15-6-8-17-27(25)34)29-30(34)33(40)37(32(29)39)19-21-10-3-2-4-11-21/h2-18,20,28-30H,19H2,1H3,(H,36,38)/b35-20-/t28?,29-,30-,34?/m0/s1
• InChIKey: GUDZQTLRXAUWCL-WQJLQGQTSA-N
• XLogP: 4.66
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The IUPAC name of N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide (CID 126229501) is N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide.

What is the SMILES notation for N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The canonical SMILES for N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1.

What is the InChIKey of N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

The InChIKey is GUDZQTLRXAUWCL-WQJLQGQTSA-N. The full InChI is InChI=1S/C34H27N3O4/c1-41-23-13-9-12-22(18-23)31(38)36-35-20-34-26-16-7-5-14-24(26)28(25-15-6-8-17-27(25)34)29-30(34)33(40)37(32(29)39)19-21-10-3-2-4-11-21/h2-18,20,28-30H,19H2,1H3,(H,36,38)/b35-20-/t28?,29-,30-,34?/m0/s1.

What are the key properties of N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide?

N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide has a molecular weight of 541.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126229501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).