[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C25H30N2O5 — CID 98111425

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC3CCCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C25H30N2O5/c1-15-10-16(2)12-18(11-15)27-14-25-9-8-19(32-25)21(22(25)23(27)29)24(30)31-13-20(28)26-17-6-4-3-5-7-17/h8-12,17,19,21-22H,3-7,13-14H2,1-2H3,(H,26,28)/t19-,21-,22+,25+/m0/s1
InChIKeyXICHVSHOOMAYPQ-KUQPJALBSA-N
MW438.52 g/mol
LogP2.58
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 98111425) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID98111425
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC3CCCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C25H30N2O5/c1-15-10-16(2)12-18(11-15)27-14-25-9-8-19(32-25)21(22(25)23(27)29)24(30)31-13-20(28)26-17-6-4-3-5-7-17/h8-12,17,19,21-22H,3-7,13-14H2,1-2H3,(H,26,28)/t19-,21-,22+,25+/m0/s1
InChIKeyXICHVSHOOMAYPQ-KUQPJALBSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (1S,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11903330
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (1R,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51716686
[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98112007
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111988
[2-(furan-2-ylmethylamino)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1445555
[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124764365
[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111985
[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1S,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100884770
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 98111425) is [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC3CCCCC3)[C@@H]4C2=O)c1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is XICHVSHOOMAYPQ-KUQPJALBSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15-10-16(2)12-18(11-15)27-14-25-9-8-19(32-25)21(22(25)23(27)29)24(30)31-13-20(28)26-17-6-4-3-5-7-17/h8-12,17,19,21-22H,3-7,13-14H2,1-2H3,(H,26,28)/t19-,21-,22+,25+/m0/s1.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 98111425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).