N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide

C30H19Cl2N3O4 — CID 124558668

About N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide

N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide (PubChem CID 124558668) has the molecular formula C30H19Cl2N3O4 and a molecular weight of 556.41 g/mol. Its IUPAC name is N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide
• PubChem CID: 124558668
• Molecular Formula: C30H19Cl2N3O4
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.08
• IUPAC Name: N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12)c1ccco1
• InChI: InChI=1S/C30H19Cl2N3O4/c31-16-11-12-22(21(32)14-16)35-28(37)25-24-17-6-1-3-8-19(17)30(26(25)29(35)38,20-9-4-2-7-18(20)24)15-33-34-27(36)23-10-5-13-39-23/h1-15,24-26H,(H,34,36)/b33-15-/t24?,25-,26-,30?/m1/s1
• InChIKey: SEVVHESZHCMJQG-BHXJHKQESA-N
• XLogP: 5.55
• TPSA: 91.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	5.55
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,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide?

The IUPAC name of N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide (CID 124558668) is N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide.

What is the SMILES notation for N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide?

The canonical SMILES for N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12)c1ccco1.

What is the InChIKey of N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide?

The InChIKey is SEVVHESZHCMJQG-BHXJHKQESA-N. The full InChI is InChI=1S/C30H19Cl2N3O4/c31-16-11-12-22(21(32)14-16)35-28(37)25-24-17-6-1-3-8-19(17)30(26(25)29(35)38,20-9-4-2-7-18(20)24)15-33-34-27(36)23-10-5-13-39-23/h1-15,24-26H,(H,34,36)/b33-15-/t24?,25-,26-,30?/m1/s1.

What are the key properties of N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide?

N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide has a molecular weight of 556.41 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19R)-17-(2,4-dichlorophenyl)-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]furan-2-carboxamide is sourced from PubChem (CID 124558668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).