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]benzamide

C32H23N3O3 — CID 93478325

IUPACN-[(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]benzamide
SMILESO=C(N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C32H23N3O3/c36-29(20-11-3-1-4-12-20)34-33-19-32-24-17-9-7-15-22(24)26(23-16-8-10-18-25(23)32)27-28(32)31(38)35(30(27)37)21-13-5-2-6-14-21/h1-19,26-28H,(H,34,36)/b33-19+/t26?,27-,28+,32?/m0/s1
InChIKeyPWHPHVUZXVNBGR-RMGXVABMSA-N
MW497.55 g/mol
LogP4.65
Rot. Bonds4

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]benzamide

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]benzamide (PubChem CID 93478325) has the molecular formula C32H23N3O3 and a molecular weight of 497.55 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]benzamide.

Molecular Properties

Compound NameN-[(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]benzamide
PubChem CID93478325
Molecular FormulaC32H23N3O3
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC NameN-[(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]benzamide
SMILESO=C(N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C32H23N3O3/c36-29(20-11-3-1-4-12-20)34-33-19-32-24-17-9-7-15-22(24)26(23-16-8-10-18-25(23)32)27-28(32)31(38)35(30(27)37)21-13-5-2-6-14-21/h1-19,26-28H,(H,34,36)/b33-19+/t26?,27-,28+,32?/m0/s1
InChIKeyPWHPHVUZXVNBGR-RMGXVABMSA-N
XLogP4.65
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(Z)-[(15S,19R)-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]pyridine-3-carboxamide
CID 41314663
N-[(Z)-[(15S,19R)-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]-2-hydroxybenzamide
CID 41329597
N-[(Z)-[(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]thiophene-2-carboxamide
CID 27160674
4-chloro-N-[(Z)-[(15S,19S)-17-(4-methylphenyl)-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]benzamide
CID 126233422
N-[(Z)-[(15R,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 98153502
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
2-amino-N-[(Z)-[(15R,19S)-17-(4-fluorophenyl)-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]benzamide
CID 124558641
N-[(Z)-[(15R,19S)-17-(4-bromophenyl)-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-hydroxybenzamide
CID 126224636
N-[(Z)-[(15S,19R)-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]-2-naphthalen-1-ylacetamide
CID 126226272
N-[(Z)-[(15R,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]-2-hydroxy-5-nitrobenzamide
CID 126147321
N-[(Z)-[(15S,19S)-17-(4-fluorophenyl)-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 124558875
N-[(Z)-[(15S,19R)-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]-2-(4-nitrophenyl)acetamide
CID 124558756

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]benzamide?
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]benzamide (CID 93478325) 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]benzamide.
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]benzamide?
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]benzamide is O=C(N/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1.
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]benzamide?
The InChIKey is PWHPHVUZXVNBGR-RMGXVABMSA-N. The full InChI is InChI=1S/C32H23N3O3/c36-29(20-11-3-1-4-12-20)34-33-19-32-24-17-9-7-15-22(24)26(23-16-8-10-18-25(23)32)27-28(32)31(38)35(30(27)37)21-13-5-2-6-14-21/h1-19,26-28H,(H,34,36)/b33-19+/t26?,27-,28+,32?/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]benzamide?
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]benzamide has a molecular weight of 497.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzamide is sourced from PubChem (CID 93478325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).