N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide

C37H27N3O3 — CID 126038659

IUPACN-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C37H27N3O3/c41-31(21-23-11-2-1-3-12-23)39-38-22-37-28-18-8-6-16-26(28)32(27-17-7-9-19-29(27)37)33-34(37)36(43)40(35(33)42)30-20-10-14-24-13-4-5-15-25(24)30/h1-20,22,32-34H,21H2,(H,39,41)/b38-22-/t32?,33-,34-,37?/m0/s1
InChIKeyLUODDUHNJPYGMQ-YKLGTPICSA-N
MW561.64 g/mol
LogP5.74
Rot. Bonds5

About N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide

N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide (PubChem CID 126038659) has the molecular formula C37H27N3O3 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide.

Molecular Properties

Compound NameN-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide
PubChem CID126038659
Molecular FormulaC37H27N3O3
Molecular Weight561.64 g/mol
Exact Mass561.21
IUPAC NameN-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide
SMILESO=C(Cc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C37H27N3O3/c41-31(21-23-11-2-1-3-12-23)39-38-22-37-28-18-8-6-16-26(28)32(27-17-7-9-19-29(27)37)33-34(37)36(43)40(35(33)42)30-20-10-14-24-13-4-5-15-25(24)30/h1-20,22,32-34H,21H2,(H,39,41)/b38-22-/t32?,33-,34-,37?/m0/s1
InChIKeyLUODDUHNJPYGMQ-YKLGTPICSA-N
XLogP5.74
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide?
The IUPAC name of N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide (CID 126038659) is N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide.
What is the SMILES notation for N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide?
The canonical SMILES for N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide is O=C(Cc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12.
What is the InChIKey of N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide?
The InChIKey is LUODDUHNJPYGMQ-YKLGTPICSA-N. The full InChI is InChI=1S/C37H27N3O3/c41-31(21-23-11-2-1-3-12-23)39-38-22-37-28-18-8-6-16-26(28)32(27-17-7-9-19-29(27)37)33-34(37)36(43)40(35(33)42)30-20-10-14-24-13-4-5-15-25(24)30/h1-20,22,32-34H,21H2,(H,39,41)/b38-22-/t32?,33-,34-,37?/m0/s1.
What are the key properties of N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide?
N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide has a molecular weight of 561.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-phenylacetamide is sourced from PubChem (CID 126038659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).