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

C32H43N3O4 — CID 129437461

IUPAC(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C32H43N3O4/c1-20-11-10-13-22(19-20)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-14-6-4-3-5-7-15-23)28(32)30(37)34-24-16-9-8-12-21(24)2/h10-11,13,17-19,21,23-28H,3-9,12,14-16H2,1-2H3,(H,33,36)(H,34,37)/t21-,24+,25+,26-,27+,28+,32+/m1/s1
InChIKeyZNSAIKSDKZQXRV-JXELCVRGSA-N
MW533.71 g/mol
LogP4.89
Rot. Bonds5

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

(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437461) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129437461
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Name(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C32H43N3O4/c1-20-11-10-13-22(19-20)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-14-6-4-3-5-7-15-23)28(32)30(37)34-24-16-9-8-12-21(24)2/h10-11,13,17-19,21,23-28H,3-9,12,14-16H2,1-2H3,(H,33,36)(H,34,37)/t21-,24+,25+,26-,27+,28+,32+/m1/s1
InChIKeyZNSAIKSDKZQXRV-JXELCVRGSA-N
XLogP4.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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

(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049793
(5S,7R)-3-cyclohexyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049099
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436611
(5S,7R)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049763
(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98182079
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436790
3-cyclohexyl-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 15995631
(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,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435960
3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437461) is (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@H]4C(=O)N[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ZNSAIKSDKZQXRV-JXELCVRGSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-20-11-10-13-22(19-20)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-14-6-4-3-5-7-15-23)28(32)30(37)34-24-16-9-8-12-21(24)2/h10-11,13,17-19,21,23-28H,3-9,12,14-16H2,1-2H3,(H,33,36)(H,34,37)/t21-,24+,25+,26-,27+,28+,32+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 533.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).