(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

C33H44ClN3O4 — CID 87048866

IUPAC(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
SMILESCc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(C3CCCC(C)C3C)C(=O)[C@H]24)cc1Cl
InChIInChI=1S/C33H44ClN3O4/c1-17-8-6-10-24(20(17)4)36-31(39)29-33-15-14-26(41-33)27(30(38)35-22-13-12-19(3)23(34)16-22)28(33)32(40)37(29)25-11-7-9-18(2)21(25)5/h12-18,20-21,24-29H,6-11H2,1-5H3,(H,35,38)(H,36,39)/t17?,18?,20?,21?,24?,25?,26-,27?,28-,29?,33?/m0/s1
InChIKeyJOLURQAGCDHISX-FFYSUIHJSA-N
MW582.19 g/mol
LogP5.50
Rot. Bonds5

About (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

(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 (PubChem CID 87048866) has the molecular formula C33H44ClN3O4 and a molecular weight of 582.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87048866
Molecular FormulaC33H44ClN3O4
Molecular Weight582.19 g/mol
Exact Mass581.30
IUPAC Name(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
SMILESCc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(C3CCCC(C)C3C)C(=O)[C@H]24)cc1Cl
InChIInChI=1S/C33H44ClN3O4/c1-17-8-6-10-24(20(17)4)36-31(39)29-33-15-14-26(41-33)27(30(38)35-22-13-12-19(3)23(34)16-22)28(33)32(40)37(29)25-11-7-9-18(2)21(25)5/h12-18,20-21,24-29H,6-11H2,1-5H3,(H,35,38)(H,36,39)/t17?,18?,20?,21?,24?,25?,26-,27?,28-,29?,33?/m0/s1
InChIKeyJOLURQAGCDHISX-FFYSUIHJSA-N
XLogP5.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.19
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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
(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,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
(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
(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
(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
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436307
(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
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748632

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(C3CCCC(C)C3C)C(=O)[C@H]24)cc1Cl.
What is the InChIKey of (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?
The InChIKey is JOLURQAGCDHISX-FFYSUIHJSA-N. The full InChI is InChI=1S/C33H44ClN3O4/c1-17-8-6-10-24(20(17)4)36-31(39)29-33-15-14-26(41-33)27(30(38)35-22-13-12-19(3)23(34)16-22)28(33)32(40)37(29)25-11-7-9-18(2)21(25)5/h12-18,20-21,24-29H,6-11H2,1-5H3,(H,35,38)(H,36,39)/t17?,18?,20?,21?,24?,25?,26-,27?,28-,29?,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.19 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87048866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).