4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide

C21H25N3O3 — CID 56950159

IUPAC4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1ccccn1)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C21H25N3O3/c25-19(23-16-3-1-2-10-22-16)12-6-8-15(9-7-12)24-20(26)17-13-4-5-14(11-13)18(17)21(24)27/h1-3,10,12-15,17-18H,4-9,11H2,(H,22,23,25)/t12?,13-,14+,15?,17-,18+
InChIKeyXFIGGKNEKYAMSF-KTVHVWHNSA-N
MW367.45 g/mol
LogP2.61
Rot. Bonds3

About 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide

4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide (PubChem CID 56950159) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide
PubChem CID56950159
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1ccccn1)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C21H25N3O3/c25-19(23-16-3-1-2-10-22-16)12-6-8-15(9-7-12)24-20(26)17-13-4-5-14(11-13)18(17)21(24)27/h1-3,10,12-15,17-18H,4-9,11H2,(H,22,23,25)/t12?,13-,14+,15?,17-,18+
InChIKeyXFIGGKNEKYAMSF-KTVHVWHNSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide (CID 56950159) is 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide is O=C(Nc1ccccn1)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,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide?
The InChIKey is XFIGGKNEKYAMSF-KTVHVWHNSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19(23-16-3-1-2-10-22-16)12-6-8-15(9-7-12)24-20(26)17-13-4-5-14(11-13)18(17)21(24)27/h1-3,10,12-15,17-18H,4-9,11H2,(H,22,23,25)/t12?,13-,14+,15?,17-,18+.
What are the key properties of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide?
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-pyridin-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 56950159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).