(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

C30H39N3O5 — CID 129436163

IUPAC(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
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H]2CCCC[C@H]2C)[C@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O5/c1-18-8-6-7-11-22(18)33-26(28(35)32-19-9-4-3-5-10-19)30-17-16-23(38-30)24(25(30)29(33)36)27(34)31-20-12-14-21(37-2)15-13-20/h12-19,22-26H,3-11H2,1-2H3,(H,31,34)(H,32,35)/t18-,22+,23+,24-,25+,26+,30+/m1/s1
InChIKeyMHJUORDXXLYKEN-AWAWTLMJSA-N
MW521.66 g/mol
LogP3.81
Rot. Bonds6

About (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

(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 (PubChem CID 129436163) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129436163
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(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
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H]2CCCC[C@H]2C)[C@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O5/c1-18-8-6-7-11-22(18)33-26(28(35)32-19-9-4-3-5-10-19)30-17-16-23(38-30)24(25(30)29(33)36)27(34)31-20-12-14-21(37-2)15-13-20/h12-19,22-26H,3-11H2,1-2H3,(H,31,34)(H,32,35)/t18-,22+,23+,24-,25+,26+,30+/m1/s1
InChIKeyMHJUORDXXLYKEN-AWAWTLMJSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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,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
(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
(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)-2-N,3-dicyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180702
(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
(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049707
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756478
(1S,5S,7R)-3-butan-2-yl-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164632083
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H]2CCCC[C@H]2C)[C@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (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?
The InChIKey is MHJUORDXXLYKEN-AWAWTLMJSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-18-8-6-7-11-22(18)33-26(28(35)32-19-9-4-3-5-10-19)30-17-16-23(38-30)24(25(30)29(33)36)27(34)31-20-12-14-21(37-2)15-13-20/h12-19,22-26H,3-11H2,1-2H3,(H,31,34)(H,32,35)/t18-,22+,23+,24-,25+,26+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129436163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).