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

C31H22N4O3 — CID 41314663

IUPACN-[(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
SMILESO=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccnc1
InChIInChI=1S/C31H22N4O3/c36-28(19-9-8-16-32-17-19)34-33-18-31-23-14-6-4-12-21(23)25(22-13-5-7-15-24(22)31)26-27(31)30(38)35(29(26)37)20-10-2-1-3-11-20/h1-18,25-27H,(H,34,36)/b33-18-/t25?,26-,27-,31?/m1/s1
InChIKeyMIKXVBFQCTWGOH-UBSYKYBJSA-N
MW498.54 g/mol
LogP4.05
Rot. Bonds4

About 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

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 (PubChem CID 41314663) has the molecular formula C31H22N4O3 and a molecular weight of 498.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID41314663
Molecular FormulaC31H22N4O3
Molecular Weight498.54 g/mol
Exact Mass498.17
IUPAC NameN-[(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
SMILESO=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccnc1
InChIInChI=1S/C31H22N4O3/c36-28(19-9-8-16-32-17-19)34-33-18-31-23-14-6-4-12-21(23)25(22-13-5-7-15-24(22)31)26-27(31)30(38)35(29(26)37)20-10-2-1-3-11-20/h1-18,25-27H,(H,34,36)/b33-18-/t25?,26-,27-,31?/m1/s1
InChIKeyMIKXVBFQCTWGOH-UBSYKYBJSA-N
XLogP4.05
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(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
N-[(Z)-[(15R,19R)-17-(2-chlorophenyl)-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]pyridine-3-carboxamide
CID 124540000
N-[(Z)-[(15S,19S)-17-benzyl-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]pyridine-3-carboxamide
CID 41314795
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
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
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
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)-[(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]pyridine-4-carboxamide
CID 124558892
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccnc1.
What is the InChIKey of 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?
The InChIKey is MIKXVBFQCTWGOH-UBSYKYBJSA-N. The full InChI is InChI=1S/C31H22N4O3/c36-28(19-9-8-16-32-17-19)34-33-18-31-23-14-6-4-12-21(23)25(22-13-5-7-15-24(22)31)26-27(31)30(38)35(29(26)37)20-10-2-1-3-11-20/h1-18,25-27H,(H,34,36)/b33-18-/t25?,26-,27-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.54 g/mol, XLogP of 4.05, 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)-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 is sourced from PubChem (CID 41314663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).