N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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

C34H26N4O5 — CID 124558925

About N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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 124558925) has the molecular formula C34H26N4O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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: 124558925
• Molecular Formula: C34H26N4O5
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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: O=C(CCc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12
• InChI: InChI=1S/C34H26N4O5/c39-28(19-14-21-8-2-1-3-9-21)36-35-20-34-26-12-6-4-10-24(26)29(25-11-5-7-13-27(25)34)30-31(34)33(41)37(32(30)40)22-15-17-23(18-16-22)38(42)43/h1-13,15-18,20,29-31H,14,19H2,(H,36,39)/b35-20-/t29?,30-,31+,34?/m1/s1
• InChIKey: XGRZYHJCLIDSRO-LWEPUTRXSA-N
• XLogP: 4.88
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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 124558925) is N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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 O=C(CCc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12.

What is the InChIKey of N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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 XGRZYHJCLIDSRO-LWEPUTRXSA-N. The full InChI is InChI=1S/C34H26N4O5/c39-28(19-14-21-8-2-1-3-9-21)36-35-20-34-26-12-6-4-10-24(26)29(25-11-5-7-13-27(25)34)30-31(34)33(41)37(32(30)40)22-15-17-23(18-16-22)38(42)43/h1-13,15-18,20,29-31H,14,19H2,(H,36,39)/b35-20-/t29?,30-,31+,34?/m1/s1.

What are the key properties of N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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)-[(15R,19R)-17-(4-nitrophenyl)-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 570.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19R)-17-(4-nitrophenyl)-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 124558925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).