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

C27H32ClN3O4 — CID 129435407

IUPAC(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(C2CC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3
InChIInChI=1S/C27H32ClN3O4/c1-14-4-3-5-19(15(14)2)30-25(33)23-27-13-12-20(35-27)21(22(27)26(34)31(23)18-10-11-18)24(32)29-17-8-6-16(28)7-9-17/h6-9,12-15,18-23H,3-5,10-11H2,1-2H3,(H,29,32)(H,30,33)/t14-,15+,19+,20-,21+,22-,23+,27+/m1/s1
InChIKeyFGXGWBUYAAWZNV-OBPJUEDNSA-N
MW498.02 g/mol
LogP3.53
Rot. Bonds5

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

(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435407) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435407
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC Name(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(C2CC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3
InChIInChI=1S/C27H32ClN3O4/c1-14-4-3-5-19(15(14)2)30-25(33)23-27-13-12-20(35-27)21(22(27)26(34)31(23)18-10-11-18)24(32)29-17-8-6-16(28)7-9-17/h6-9,12-15,18-23H,3-5,10-11H2,1-2H3,(H,29,32)(H,30,33)/t14-,15+,19+,20-,21+,22-,23+,27+/m1/s1
InChIKeyFGXGWBUYAAWZNV-OBPJUEDNSA-N
XLogP3.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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-cyclopropyl-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4618275
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437483
6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4223745
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748598
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-3-cyclohexyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437110
(5R,7S)-3-cyclooctyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048680
(1S,2R,5R,6S,7S)-3-cyclopropyl-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435939
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436200
(5S,7R)-3-benzyl-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048823
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436640
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(1R,2R,3S)-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 129435241
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437406

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435407) is (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(C2CC2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]12O3.
What is the InChIKey of (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is FGXGWBUYAAWZNV-OBPJUEDNSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-14-4-3-5-19(15(14)2)30-25(33)23-27-13-12-20(35-27)21(22(27)26(34)31(23)18-10-11-18)24(32)29-17-8-6-16(28)7-9-17/h6-9,12-15,18-23H,3-5,10-11H2,1-2H3,(H,29,32)(H,30,33)/t14-,15+,19+,20-,21+,22-,23+,27+/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 498.02 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).