1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide

C35H33N3O3 — CID 5041501

IUPAC1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(C=NNC(=O)C5C6CCCCC65C)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C35H33N3O3/c1-20-14-16-21(17-15-20)38-32(40)28-27-22-9-3-5-11-24(22)35(30(28)33(38)41,25-12-6-4-10-23(25)27)19-36-37-31(39)29-26-13-7-8-18-34(26,29)2/h3-6,9-12,14-17,19,26-30H,7-8,13,18H2,1-2H3,(H,37,39)
InChIKeyGMHIAELTRWWPKF-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.47
Rot. Bonds4

About 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide

1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 5041501) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID5041501
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Name1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1ccc(N2C(=O)C3C4c5ccccc5C(C=NNC(=O)C5C6CCCCC65C)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C35H33N3O3/c1-20-14-16-21(17-15-20)38-32(40)28-27-22-9-3-5-11-24(22)35(30(28)33(38)41,25-12-6-4-10-23(25)27)19-36-37-31(39)29-26-13-7-8-18-34(26,29)2/h3-6,9-12,14-17,19,26-30H,7-8,13,18H2,1-2H3,(H,37,39)
InChIKeyGMHIAELTRWWPKF-UHFFFAOYSA-N
XLogP5.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.47
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'}

Analyze 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide (CID 5041501) is 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide is Cc1ccc(N2C(=O)C3C4c5ccccc5C(C=NNC(=O)C5C6CCCCC65C)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is GMHIAELTRWWPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-20-14-16-21(17-15-20)38-32(40)28-27-22-9-3-5-11-24(22)35(30(28)33(38)41,25-12-6-4-10-23(25)27)19-36-37-31(39)29-26-13-7-8-18-34(26,29)2/h3-6,9-12,14-17,19,26-30H,7-8,13,18H2,1-2H3,(H,37,39).
What are the key properties of 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide?
1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[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]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 5041501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).