(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C15H16N2O3 — CID 71480893

IUPAC(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12/C(=N/c3ccncc3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H16N2O3/c1-14-10-3-4-11(19-10)15(14,2)13(18)20-12(14)17-9-5-7-16-8-6-9/h5-8,10-11H,3-4H2,1-2H3/b17-12-/t10-,11+,14+,15-/m0/s1
InChIKeyUCQQHWDMNWSVIY-KGDSTQOGSA-N
MW272.30 g/mol
LogP2.24
Rot. Bonds1

About (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 71480893) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID71480893
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12/C(=N/c3ccncc3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H16N2O3/c1-14-10-3-4-11(19-10)15(14,2)13(18)20-12(14)17-9-5-7-16-8-6-9/h5-8,10-11H,3-4H2,1-2H3/b17-12-/t10-,11+,14+,15-/m0/s1
InChIKeyUCQQHWDMNWSVIY-KGDSTQOGSA-N
XLogP2.24
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11243162
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
CID 135455703
(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 71480725
4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
CID 159648237
11-oxido-8,13-dioxa-11-azatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 163840762
5-butyl-2-pyridin-4-ylimino-1,3-thiazolidin-4-one
CID 137292348
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
2,2-dimethyl-5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]cyclopentan-1-one
CID 79865573
5-(C-methyl-N-pyridin-4-ylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 73333701
5-pyridin-4-ylpyrrolidin-2-one
CID 130009175

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 71480893) is (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is C[C@@]12/C(=N/c3ccncc3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is UCQQHWDMNWSVIY-KGDSTQOGSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-14-10-3-4-11(19-10)15(14,2)13(18)20-12(14)17-9-5-7-16-8-6-9/h5-8,10-11H,3-4H2,1-2H3/b17-12-/t10-,11+,14+,15-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 272.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 71480893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).