N-[(Z)-[(15S,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]pyridine-3-carboxamide

C32H24N4O3 — CID 41314795

About N-[(Z)-[(15S,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]pyridine-3-carboxamide

N-[(Z)-[(15S,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]pyridine-3-carboxamide (PubChem CID 41314795) has the molecular formula C32H24N4O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[(Z)-[(15S,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]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,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]pyridine-3-carboxamide
• PubChem CID: 41314795
• Molecular Formula: C32H24N4O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[(Z)-[(15S,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]pyridine-3-carboxamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1cccnc1
• InChI: InChI=1S/C32H24N4O3/c37-29(21-11-8-16-33-17-21)35-34-19-32-24-14-6-4-12-22(24)26(23-13-5-7-15-25(23)32)27-28(32)31(39)36(30(27)38)18-20-9-2-1-3-10-20/h1-17,19,26-28H,18H2,(H,35,37)/b34-19-/t26?,27-,28+,32?/m0/s1
• InChIKey: KDXBZCJZESOOOY-OJAFPKBGSA-N
• XLogP: 4.04
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.04
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)-[(15S,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]pyridine-3-carboxamide?

The IUPAC name of N-[(Z)-[(15S,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]pyridine-3-carboxamide (CID 41314795) is N-[(Z)-[(15S,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]pyridine-3-carboxamide.

What is the SMILES notation for N-[(Z)-[(15S,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]pyridine-3-carboxamide?

The canonical SMILES for N-[(Z)-[(15S,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]pyridine-3-carboxamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1cccnc1.

What is the InChIKey of N-[(Z)-[(15S,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]pyridine-3-carboxamide?

The InChIKey is KDXBZCJZESOOOY-OJAFPKBGSA-N. The full InChI is InChI=1S/C32H24N4O3/c37-29(21-11-8-16-33-17-21)35-34-19-32-24-14-6-4-12-22(24)26(23-13-5-7-15-25(23)32)27-28(32)31(39)36(30(27)38)18-20-9-2-1-3-10-20/h1-17,19,26-28H,18H2,(H,35,37)/b34-19-/t26?,27-,28+,32?/m0/s1.

What are the key properties of N-[(Z)-[(15S,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]pyridine-3-carboxamide?

N-[(Z)-[(15S,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]pyridine-3-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,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]pyridine-3-carboxamide is sourced from PubChem (CID 41314795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).