3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C24H29ClN2O3 — CID 4248229

IUPAC3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC1CCCC(NC(=O)C2C3C=CC4(CN(Cc5ccccc5Cl)C(=O)C24)O3)C1C
InChIInChI=1S/C24H29ClN2O3/c1-14-6-5-9-18(15(14)2)26-22(28)20-19-10-11-24(30-19)13-27(23(29)21(20)24)12-16-7-3-4-8-17(16)25/h3-4,7-8,10-11,14-15,18-21H,5-6,9,12-13H2,1-2H3,(H,26,28)
InChIKeyWARDGIDKJOMYDY-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.56
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4248229) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4248229
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC1CCCC(NC(=O)C2C3C=CC4(CN(Cc5ccccc5Cl)C(=O)C24)O3)C1C
InChIInChI=1S/C24H29ClN2O3/c1-14-6-5-9-18(15(14)2)26-22(28)20-19-10-11-24(30-19)13-27(23(29)21(20)24)12-16-7-3-4-8-17(16)25/h3-4,7-8,10-11,14-15,18-21H,5-6,9,12-13H2,1-2H3,(H,26,28)
InChIKeyWARDGIDKJOMYDY-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-3-[(2-chlorophenyl)methyl]-N-cyclooctyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049821
3-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 122176518
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 15995452
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184647
(5R,6S,7S)-N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 91654072
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 5192158
(5R,7S)-3-[(2-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048710
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436307
3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248309

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4248229) is 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC1CCCC(NC(=O)C2C3C=CC4(CN(Cc5ccccc5Cl)C(=O)C24)O3)C1C.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is WARDGIDKJOMYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-14-6-5-9-18(15(14)2)26-22(28)20-19-10-11-24(30-19)13-27(23(29)21(20)24)12-16-7-3-4-8-17(16)25/h3-4,7-8,10-11,14-15,18-21H,5-6,9,12-13H2,1-2H3,(H,26,28).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4248229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).