(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H41N3O5 — CID 99754312

IUPAC(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@H]2CCCO2)[C@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C31H41N3O5/c1-18(2)20-10-12-21(13-11-20)32-28(35)25-24-14-15-31(39-24)26(25)30(37)34(17-22-8-6-16-38-22)27(31)29(36)33-23-9-5-4-7-19(23)3/h10-15,18-19,22-27H,4-9,16-17H2,1-3H3,(H,32,35)(H,33,36)/t19-,22+,23+,24-,25+,26-,27-,31-/m0/s1
InChIKeyYVCIQQWDZPRWRY-COABWFGYSA-N
MW535.69 g/mol
LogP3.77
Rot. Bonds7

About (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99754312) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99754312
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@H]2CCCO2)[C@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C31H41N3O5/c1-18(2)20-10-12-21(13-11-20)32-28(35)25-24-14-15-31(39-24)26(25)30(37)34(17-22-8-6-16-38-22)27(31)29(36)33-23-9-5-4-7-19(23)3/h10-15,18-19,22-27H,4-9,16-17H2,1-3H3,(H,32,35)(H,33,36)/t19-,22+,23+,24-,25+,26-,27-,31-/m0/s1
InChIKeyYVCIQQWDZPRWRY-COABWFGYSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3596458
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048992
(5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049702
3-[3-(diethylamino)propyl]-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504114
(5R,7S)-3-[3-(diethylamino)propyl]-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049764
(1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435043
3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596166
(1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436611
(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049763
(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
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436531
6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4131437

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99754312) is (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@H]2CCCO2)[C@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is YVCIQQWDZPRWRY-COABWFGYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-18(2)20-10-12-21(13-11-20)32-28(35)25-24-14-15-31(39-24)26(25)30(37)34(17-22-8-6-16-38-22)27(31)29(36)33-23-9-5-4-7-19(23)3/h10-15,18-19,22-27H,4-9,16-17H2,1-3H3,(H,32,35)(H,33,36)/t19-,22+,23+,24-,25+,26-,27-,31-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99754312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).