1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea

C18H25N3O3 — CID 98231849

IUPAC1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)NC1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-16-14-11-6-7-12(9-8-11)15(14)17(23)21(16)10-19-18(24)20-13-4-2-1-3-5-13/h6-7,11-15H,1-5,8-10H2,(H2,19,20,24)/t11-,12-,14-,15+/m0/s1
InChIKeyKRBIYLJZKSTGNI-NZBPQXDJSA-N
MW331.42 g/mol
LogP1.77
Rot. Bonds3

About 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea

1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea (PubChem CID 98231849) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
PubChem CID98231849
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)NC1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-16-14-11-6-7-12(9-8-11)15(14)17(23)21(16)10-19-18(24)20-13-4-2-1-3-5-13/h6-7,11-15H,1-5,8-10H2,(H2,19,20,24)/t11-,12-,14-,15+/m0/s1
InChIKeyKRBIYLJZKSTGNI-NZBPQXDJSA-N
XLogP1.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 53277072
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
CID 98304275
1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
CID 53277010
N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 100581104
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98284387
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276634
4-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;N-cyclopentyl-2,2-dimethylpropanamide
CID 161349347

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea (CID 98231849) is 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea is O=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea?
The InChIKey is KRBIYLJZKSTGNI-NZBPQXDJSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-16-14-11-6-7-12(9-8-11)15(14)17(23)21(16)10-19-18(24)20-13-4-2-1-3-5-13/h6-7,11-15H,1-5,8-10H2,(H2,19,20,24)/t11-,12-,14-,15+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea?
1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea is sourced from PubChem (CID 98231849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).