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

C31H42N4O6 — CID 129436093

IUPAC(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C31H42N4O6/c1-20-7-3-4-10-23(20)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-8-5-9-22(19-21)39-2)26(31)30(38)35(27)14-6-13-34-15-17-40-18-16-34/h5,8-9,11-12,19-20,23-27H,3-4,6-7,10,13-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24-,25+,26-,27-,31-/m0/s1
InChIKeyLRNBJBIMPKJWFP-WYQGOEFVSA-N
MW566.70 g/mol
LogP2.20
Rot. Bonds9

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

(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436093) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436093
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Name(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C31H42N4O6/c1-20-7-3-4-10-23(20)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-8-5-9-22(19-21)39-2)26(31)30(38)35(27)14-6-13-34-15-17-40-18-16-34/h5,8-9,11-12,19-20,23-27H,3-4,6-7,10,13-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24-,25+,26-,27-,31-/m0/s1
InChIKeyLRNBJBIMPKJWFP-WYQGOEFVSA-N
XLogP2.20
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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

6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504091
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756184
(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435295
(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437374
(5R,7S)-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049797
2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504124
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
(1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434968
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1S,2R,5S,6S,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436501
(1S,2R,5R,6S,7S)-3-benzyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434975
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756125

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436093) is (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-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)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is LRNBJBIMPKJWFP-WYQGOEFVSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-20-7-3-4-10-23(20)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-8-5-9-22(19-21)39-2)26(31)30(38)35(27)14-6-13-34-15-17-40-18-16-34/h5,8-9,11-12,19-20,23-27H,3-4,6-7,10,13-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24-,25+,26-,27-,31-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 566.70 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).