N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide

C32H21N5O3 — CID 124558892

About N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide

N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide (PubChem CID 124558892) has the molecular formula C32H21N5O3 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide
• PubChem CID: 124558892
• Molecular Formula: C32H21N5O3
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide
• SMILES: N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4ccncc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C32H21N5O3/c33-17-20-7-1-6-12-25(20)37-30(39)27-26-21-8-2-4-10-23(21)32(28(27)31(37)40,24-11-5-3-9-22(24)26)18-35-36-29(38)19-13-15-34-16-14-19/h1-16,18,26-28H,(H,36,38)/b35-18-/t26?,27-,28+,32?/m0/s1
• InChIKey: RBIWWDZOAVHIRP-YJIJDALESA-N
• XLogP: 3.92
• TPSA: 115.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-cyanophenyl)-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-4-carboxamide?

The IUPAC name of N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide (CID 124558892) is N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide.

What is the SMILES notation for N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide?

The canonical SMILES for N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide is N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)c4ccncc4)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide?

The InChIKey is RBIWWDZOAVHIRP-YJIJDALESA-N. The full InChI is InChI=1S/C32H21N5O3/c33-17-20-7-1-6-12-25(20)37-30(39)27-26-21-8-2-4-10-23(21)32(28(27)31(37)40,24-11-5-3-9-22(24)26)18-35-36-29(38)19-13-15-34-16-14-19/h1-16,18,26-28H,(H,36,38)/b35-18-/t26?,27-,28+,32?/m0/s1.

What are the key properties of N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide?

N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19S)-17-(2-cyanophenyl)-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-4-carboxamide is sourced from PubChem (CID 124558892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).