N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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

C31H21ClN4O3 — CID 124540000

About N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 124540000) has the molecular formula C31H21ClN4O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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: 124540000
• Molecular Formula: C31H21ClN4O3
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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(c3ccccc3Cl)C(=O)[C@H]12)c1cccnc1
• InChI: InChI=1S/C31H21ClN4O3/c32-23-13-5-6-14-24(23)36-29(38)26-25-19-9-1-3-11-21(19)31(27(26)30(36)39,22-12-4-2-10-20(22)25)17-34-35-28(37)18-8-7-15-33-16-18/h1-17,25-27H,(H,35,37)/b34-17-/t25?,26-,27+,31?/m1/s1
• InChIKey: JZHLWJBLZHTDIF-SKCQLIRFSA-N
• XLogP: 4.70
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	4.70
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,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 124540000) is N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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(c3ccccc3Cl)C(=O)[C@H]12)c1cccnc1.

What is the InChIKey of N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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 JZHLWJBLZHTDIF-SKCQLIRFSA-N. The full InChI is InChI=1S/C31H21ClN4O3/c32-23-13-5-6-14-24(23)36-29(38)26-25-19-9-1-3-11-21(19)31(27(26)30(36)39,22-12-4-2-10-20(22)25)17-34-35-28(37)18-8-7-15-33-16-18/h1-17,25-27H,(H,35,37)/b34-17-/t25?,26-,27+,31?/m1/s1.

What are the key properties of N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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)-[(15R,19R)-17-(2-chlorophenyl)-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 532.99 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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 124540000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).