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

C29H35Cl2N3O4 — CID 129435973

IUPAC(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C29H35Cl2N3O4/c1-16-7-5-6-10-21(16)34-25(27(36)32-17-8-3-2-4-9-17)29-14-13-22(38-29)23(24(29)28(34)37)26(35)33-18-11-12-19(30)20(31)15-18/h11-17,21-25H,2-10H2,1H3,(H,32,36)(H,33,35)/t16-,21+,22-,23+,24-,25+,29+/m1/s1
InChIKeyKQTKFXCKMNMWBN-OXMWVOKRSA-N
MW560.52 g/mol
LogP5.11
Rot. Bonds5

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

(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435973) has the molecular formula C29H35Cl2N3O4 and a molecular weight of 560.52 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435973
Molecular FormulaC29H35Cl2N3O4
Molecular Weight560.52 g/mol
Exact Mass559.20
IUPAC Name(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C29H35Cl2N3O4/c1-16-7-5-6-10-21(16)34-25(27(36)32-17-8-3-2-4-9-17)29-14-13-22(38-29)23(24(29)28(34)37)26(35)33-18-11-12-19(30)20(31)15-18/h11-17,21-25H,2-10H2,1H3,(H,32,36)(H,33,35)/t16-,21+,22-,23+,24-,25+,29+/m1/s1
InChIKeyKQTKFXCKMNMWBN-OXMWVOKRSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 55.11
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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-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)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436163
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756101
(1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751543
tert-butyl 3-[2-(cyclohexylcarbamoyl)-6-[(3,4-dichlorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
CID 91303957
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363824
(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
(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,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98179966
2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503924
(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
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436523
2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503927

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435973) is (1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-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,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1CCCC[C@@H]1N1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is KQTKFXCKMNMWBN-OXMWVOKRSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4/c1-16-7-5-6-10-21(16)34-25(27(36)32-17-8-3-2-4-9-17)29-14-13-22(38-29)23(24(29)28(34)37)26(35)33-18-11-12-19(30)20(31)15-18/h11-17,21-25H,2-10H2,1H3,(H,32,36)(H,33,35)/t16-,21+,22-,23+,24-,25+,29+/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 560.52 g/mol, XLogP of 5.11, 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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).