4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide

C21H26N2O4 — CID 6594091

IUPAC4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccco1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C21H26N2O4/c24-19(22-11-16-2-1-9-27-16)12-5-7-15(8-6-12)23-20(25)17-13-3-4-14(10-13)18(17)21(23)26/h1-2,9,12-15,17-18H,3-8,10-11H2,(H,22,24)/t12?,13-,14-,15?,17-,18-/m0/s1
InChIKeyATNQUSLOURRREF-AQYCXKEBSA-N
MW370.45 g/mol
LogP2.49
Rot. Bonds4

About 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide

4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 6594091) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
PubChem CID6594091
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccco1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C21H26N2O4/c24-19(22-11-16-2-1-9-27-16)12-5-7-15(8-6-12)23-20(25)17-13-3-4-14(10-13)18(17)21(23)26/h1-2,9,12-15,17-18H,3-8,10-11H2,(H,22,24)/t12?,13-,14-,15?,17-,18-/m0/s1
InChIKeyATNQUSLOURRREF-AQYCXKEBSA-N
XLogP2.49
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-N-cyclopropyl-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144668
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
N-(furan-2-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 557216
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
4-N-(furan-2-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109147749
N-(furan-2-ylmethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3463565
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443
4-N-(2,6-difluorophenyl)-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147874
N-(furan-2-ylmethylcarbamothioyl)cyclopropanecarboxamide
CID 1243044
4-N-(furan-2-ylmethyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109147782
(2S,4S)-N-(furan-2-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120631128
1-N-[2-(4-chlorophenyl)ethyl]-4-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147775

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide (CID 6594091) is 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1ccco1)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is ATNQUSLOURRREF-AQYCXKEBSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(22-11-16-2-1-9-27-16)12-5-7-15(8-6-12)23-20(25)17-13-3-4-14(10-13)18(17)21(23)26/h1-2,9,12-15,17-18H,3-8,10-11H2,(H,22,24)/t12?,13-,14-,15?,17-,18-/m0/s1.
What are the key properties of 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide?
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 6594091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).