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]-2-(4-nitrophenyl)acetamide

C34H23N5O5 — CID 124558735

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]-2-(4-nitrophenyl)acetamide

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]-2-(4-nitrophenyl)acetamide (PubChem CID 124558735) has the molecular formula C34H23N5O5 and a molecular weight of 581.59 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]-2-(4-nitrophenyl)acetamide.

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]-2-(4-nitrophenyl)acetamide
• PubChem CID: 124558735
• Molecular Formula: C34H23N5O5
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.17
• 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]-2-(4-nitrophenyl)acetamide
• SMILES: N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc([N+](=O)[O-])cc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C34H23N5O5/c35-18-21-7-1-6-12-27(21)38-32(41)30-29-23-8-2-4-10-25(23)34(31(30)33(38)42,26-11-5-3-9-24(26)29)19-36-37-28(40)17-20-13-15-22(16-14-20)39(43)44/h1-16,19,29-31H,17H2,(H,37,40)/b36-19-/t29?,30-,31+,34?/m0/s1
• InChIKey: MQTDTSVFLIQZLY-BNQOCFOOSA-N
• XLogP: 4.36
• TPSA: 145.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-2-(4-nitrophenyl)acetamide?

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]-2-(4-nitrophenyl)acetamide (CID 124558735) 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]-2-(4-nitrophenyl)acetamide.

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]-2-(4-nitrophenyl)acetamide?

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]-2-(4-nitrophenyl)acetamide is N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc([N+](=O)[O-])cc4)(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]-2-(4-nitrophenyl)acetamide?

The InChIKey is MQTDTSVFLIQZLY-BNQOCFOOSA-N. The full InChI is InChI=1S/C34H23N5O5/c35-18-21-7-1-6-12-27(21)38-32(41)30-29-23-8-2-4-10-25(23)34(31(30)33(38)42,26-11-5-3-9-24(26)29)19-36-37-28(40)17-20-13-15-22(16-14-20)39(43)44/h1-16,19,29-31H,17H2,(H,37,40)/b36-19-/t29?,30-,31+,34?/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]-2-(4-nitrophenyl)acetamide?

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]-2-(4-nitrophenyl)acetamide has a molecular weight of 581.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 124558735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).