(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

C30H39N3O5 — CID 98180702

IUPAC(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
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O5/c1-2-37-22-15-13-20(14-16-22)31-27(34)24-23-17-18-30(38-23)25(24)29(36)33(21-11-7-4-8-12-21)26(30)28(35)32-19-9-5-3-6-10-19/h13-19,21,23-26H,2-12H2,1H3,(H,31,34)(H,32,35)/t23-,24+,25-,26+,30-/m0/s1
InChIKeyULHCNFACIKAOER-CDQOISDYSA-N
MW521.66 g/mol
LogP3.96
Rot. Bonds7

About (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

(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 (PubChem CID 98180702) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98180702
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(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
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O5/c1-2-37-22-15-13-20(14-16-22)31-27(34)24-23-17-18-30(38-23)25(24)29(36)33(21-11-7-4-8-12-21)26(30)28(35)32-19-9-5-3-6-10-19/h13-19,21,23-26H,2-12H2,1H3,(H,31,34)(H,32,35)/t23-,24+,25-,26+,30-/m0/s1
InChIKeyULHCNFACIKAOER-CDQOISDYSA-N
XLogP3.96
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
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
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753198
(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180934
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753149
2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421476

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (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?
The InChIKey is ULHCNFACIKAOER-CDQOISDYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-2-37-22-15-13-20(14-16-22)31-27(34)24-23-17-18-30(38-23)25(24)29(36)33(21-11-7-4-8-12-21)26(30)28(35)32-19-9-5-3-6-10-19/h13-19,21,23-26H,2-12H2,1H3,(H,31,34)(H,32,35)/t23-,24+,25-,26+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98180702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).