(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide

C28H36N2O3 — CID 1445629

IUPAC(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
SMILESCc1ccc([C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2CCCCC2)[C@@H]4C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c1-18-11-13-20(14-12-18)23-22-15-16-28(33-22)24(23)27(32)30(17-19-7-3-2-4-8-19)25(28)26(31)29-21-9-5-6-10-21/h11-16,19,21-25H,2-10,17H2,1H3,(H,29,31)/t22-,23+,24+,25+,28+/m0/s1
InChIKeyFQIDKPSCQYBSCJ-QLZFCUCYSA-N
MW448.61 g/mol
LogP4.25
Rot. Bonds5

About (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide

(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide (PubChem CID 1445629) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
PubChem CID1445629
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
SMILESCc1ccc([C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2CCCCC2)[C@@H]4C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c1-18-11-13-20(14-12-18)23-22-15-16-28(33-22)24(23)27(32)30(17-19-7-3-2-4-8-19)25(28)26(31)29-21-9-5-6-10-21/h11-16,19,21-25H,2-10,17H2,1H3,(H,29,31)/t22-,23+,24+,25+,28+/m0/s1
InChIKeyFQIDKPSCQYBSCJ-QLZFCUCYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide with MolForge

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Related Compounds

(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
CID 51684935
(1S,2R,5R,6S,7R)-N-cyclopentyl-4-oxo-6-phenyl-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
CID 124764262
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625945
(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049658
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155927
(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049663
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756500
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155935
(1S,2R,5R,6R,7R)-6-N-cyclohexyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 7406798
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110806
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686805

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The IUPAC name of (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide (CID 1445629) is (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The canonical SMILES for (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide is Cc1ccc([C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2CCCCC2)[C@@H]4C(=O)NC2CCCC2)cc1.
What is the InChIKey of (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The InChIKey is FQIDKPSCQYBSCJ-QLZFCUCYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-18-11-13-20(14-12-18)23-22-15-16-28(33-22)24(23)27(32)30(17-19-7-3-2-4-8-19)25(28)26(31)29-21-9-5-6-10-21/h11-16,19,21-25H,2-10,17H2,1H3,(H,29,31)/t22-,23+,24+,25+,28+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide is sourced from PubChem (CID 1445629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).