(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

C28H34ClN3O4 — CID 99748598

IUPAC(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
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C28H34ClN3O4/c1-14-5-4-6-20(16(14)3)31-26(34)24-28-12-11-21(36-28)22(23(28)27(35)32(24)18-9-10-18)25(33)30-17-8-7-15(2)19(29)13-17/h7-8,11-14,16,18,20-24H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,16+,20-,21-,22+,23-,24-,28-/m1/s1
InChIKeyCUGFZKATHCJGGS-MDXJOKQOSA-N
MW512.05 g/mol
LogP3.84
Rot. Bonds5

About (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

(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 (PubChem CID 99748598) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99748598
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C28H34ClN3O4/c1-14-5-4-6-20(16(14)3)31-26(34)24-28-12-11-21(36-28)22(23(28)27(35)32(24)18-9-10-18)25(33)30-17-8-7-15(2)19(29)13-17/h7-8,11-14,16,18,20-24H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,16+,20-,21-,22+,23-,24-,28-/m1/s1
InChIKeyCUGFZKATHCJGGS-MDXJOKQOSA-N
XLogP3.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N,3-bis(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048866
(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,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
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
(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
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)-3-[(2S)-butan-2-yl]-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436984
3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4682623
6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503771
(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)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-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 99748594

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1Cl.
What is the InChIKey of (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?
The InChIKey is CUGFZKATHCJGGS-MDXJOKQOSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-14-5-4-6-20(16(14)3)31-26(34)24-28-12-11-21(36-28)22(23(28)27(35)32(24)18-9-10-18)25(33)30-17-8-7-15(2)19(29)13-17/h7-8,11-14,16,18,20-24H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,16+,20-,21-,22+,23-,24-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.05 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99748598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).