N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C33H23N3O5 — CID 98069411

About N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 98069411) has the molecular formula C33H23N3O5 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98069411
• Molecular Formula: C33H23N3O5
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H23N3O5/c37-30(19-14-15-25-26(16-19)41-18-40-25)35-34-17-33-23-12-6-4-10-21(23)27(22-11-5-7-13-24(22)33)28-29(33)32(39)36(31(28)38)20-8-2-1-3-9-20/h1-17,27-29H,18H2,(H,35,37)/b34-17+/t27?,28-,29+,33?/m0/s1
• InChIKey: RDNNLCSFJAJZGF-RMJOWRAASA-N
• XLogP: 4.38
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.38
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-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 98069411) is N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The InChIKey is RDNNLCSFJAJZGF-RMJOWRAASA-N. The full InChI is InChI=1S/C33H23N3O5/c37-30(19-14-15-25-26(16-19)41-18-40-25)35-34-17-33-23-12-6-4-10-21(23)27(22-11-5-7-13-24(22)33)28-29(33)32(39)36(31(28)38)20-8-2-1-3-9-20/h1-17,27-29H,18H2,(H,35,37)/b34-17+/t27?,28-,29+,33?/m0/s1.

What are the key properties of N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(15S,19S)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98069411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).