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

C29H36ClN3O4 — CID 99752071

IUPAC(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCC(N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C29H36ClN3O4/c1-17-7-13-21(14-8-17)33-25(27(35)32-19-5-3-2-4-6-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-11-9-18(30)10-12-20/h9-12,15-17,19,21-25H,2-8,13-14H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23+,24-,25+,29-/m0/s1
InChIKeyZSBNRCFWBUHCRK-CPVLVOKLSA-N
MW526.08 g/mol
LogP4.46
Rot. Bonds5

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

(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99752071) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99752071
Molecular FormulaC29H36ClN3O4
Molecular Weight526.08 g/mol
Exact Mass525.24
IUPAC Name(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCC(N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C29H36ClN3O4/c1-17-7-13-21(14-8-17)33-25(27(35)32-19-5-3-2-4-6-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-11-9-18(30)10-12-20/h9-12,15-17,19,21-25H,2-8,13-14H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23+,24-,25+,29-/m0/s1
InChIKeyZSBNRCFWBUHCRK-CPVLVOKLSA-N
XLogP4.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180934
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413457
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751653
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N,3-dicyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6986444
(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100613615
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180634
(1S,2S,5R,6S,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180630
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180635
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-cyclooctyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748420

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99752071) is (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCC(N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1.
What is the InChIKey of (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ZSBNRCFWBUHCRK-CPVLVOKLSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-17-7-13-21(14-8-17)33-25(27(35)32-19-5-3-2-4-6-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-11-9-18(30)10-12-20/h9-12,15-17,19,21-25H,2-8,13-14H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23+,24-,25+,29-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 526.08 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99752071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).