(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H36ClN3O4 — CID 129436810

IUPAC(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccccc2Cl)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C32H36ClN3O4/c1-19-8-7-11-22(18-19)34-29(37)26-25-14-16-32(40-25)27(26)31(39)36(17-15-21-10-4-5-12-23(21)33)28(32)30(38)35-24-13-6-3-9-20(24)2/h4-5,7-8,10-12,14,16,18,20,24-28H,3,6,9,13,15,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,24-,25+,26-,27+,28+,32+/m1/s1
InChIKeySNQHUSDHFDLKPA-IVYABTTLSA-N
MW562.11 g/mol
LogP4.68
Rot. Bonds7

About (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436810) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436810
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccccc2Cl)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C32H36ClN3O4/c1-19-8-7-11-22(18-19)34-29(37)26-25-14-16-32(40-25)27(26)31(39)36(17-15-21-10-4-5-12-23(21)33)28(32)30(38)35-24-13-6-3-9-20(24)2/h4-5,7-8,10-12,14,16,18,20,24-28H,3,6,9,13,15,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,24-,25+,26-,27+,28+,32+/m1/s1
InChIKeySNQHUSDHFDLKPA-IVYABTTLSA-N
XLogP4.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.11
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98182079
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436790
(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435960
(5R,7S)-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049797
2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504124
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1S,2R,5R,6S,7S)-3-butyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756471
3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503893
(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049793
(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437461
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436810) is (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-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)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCc2ccccc2Cl)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is SNQHUSDHFDLKPA-IVYABTTLSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-19-8-7-11-22(18-19)34-29(37)26-25-14-16-32(40-25)27(26)31(39)36(17-15-21-10-4-5-12-23(21)33)28(32)30(38)35-24-13-6-3-9-20(24)2/h4-5,7-8,10-12,14,16,18,20,24-28H,3,6,9,13,15,17H2,1-2H3,(H,34,37)(H,35,38)/t20-,24-,25+,26-,27+,28+,32+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 562.11 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).