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]-3-phenylpropanamide

C35H26N4O3 — CID 126231858

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]-3-phenylpropanamide

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]-3-phenylpropanamide (PubChem CID 126231858) has the molecular formula C35H26N4O3 and a molecular weight of 550.62 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]-3-phenylpropanamide.

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]-3-phenylpropanamide
• PubChem CID: 126231858
• Molecular Formula: C35H26N4O3
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.20
• 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]-3-phenylpropanamide
• SMILES: N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)CCc4ccccc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C35H26N4O3/c36-20-23-12-4-9-17-28(23)39-33(41)31-30-24-13-5-7-15-26(24)35(32(31)34(39)42,27-16-8-6-14-25(27)30)21-37-38-29(40)19-18-22-10-2-1-3-11-22/h1-17,21,30-32H,18-19H2,(H,38,40)/b37-21-/t30?,31-,32+,35?/m0/s1
• InChIKey: NLWVPBKTAJEEKK-GZDHTTLYSA-N
• XLogP: 4.84
• TPSA: 102.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.84
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-(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]-3-phenylpropanamide?

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]-3-phenylpropanamide (CID 126231858) 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]-3-phenylpropanamide.

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]-3-phenylpropanamide?

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]-3-phenylpropanamide is N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)CCc4ccccc4)(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]-3-phenylpropanamide?

The InChIKey is NLWVPBKTAJEEKK-GZDHTTLYSA-N. The full InChI is InChI=1S/C35H26N4O3/c36-20-23-12-4-9-17-28(23)39-33(41)31-30-24-13-5-7-15-26(24)35(32(31)34(39)42,27-16-8-6-14-25(27)30)21-37-38-29(40)19-18-22-10-2-1-3-11-22/h1-17,21,30-32H,18-19H2,(H,38,40)/b37-21-/t30?,31-,32+,35?/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]-3-phenylpropanamide?

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]-3-phenylpropanamide has a molecular weight of 550.62 g/mol, XLogP of 4.84, 6 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-(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]-3-phenylpropanamide is sourced from PubChem (CID 126231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).