(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene

C14H16N2O3 — CID 164668526

IUPAC(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene
SMILESCC1(C)OC2[C@@H]3C=C[C@@H]([C@H]2O1)N(c1ccccn1)O3
InChIInChI=1S/C14H16N2O3/c1-14(2)17-12-9-6-7-10(13(12)18-14)19-16(9)11-5-3-4-8-15-11/h3-10,12-13H,1-2H3/t9-,10-,12+,13?/m0/s1
InChIKeyXGGCEMQNWNIADH-ISZRLUKLSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds1

About (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene

(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene (PubChem CID 164668526) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene.

Molecular Properties

Compound Name(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene
PubChem CID164668526
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene
SMILESCC1(C)OC2[C@@H]3C=C[C@@H]([C@H]2O1)N(c1ccccn1)O3
InChIInChI=1S/C14H16N2O3/c1-14(2)17-12-9-6-7-10(13(12)18-14)19-16(9)11-5-3-4-8-15-11/h3-10,12-13H,1-2H3/t9-,10-,12+,13?/m0/s1
InChIKeyXGGCEMQNWNIADH-ISZRLUKLSA-N
XLogP1.66
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene with MolForge

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Launch Full Analysis

Related Compounds

3-Pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-5-ene
CID 60054022
N-[(4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine
CID 164668527
(7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene
CID 166449193
N-[(3aR,4S,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]pyridin-2-amine
CID 166449194
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-4-pyridin-2-ylpiperazine
CID 10979611
[(1R,4R,6S)-3-pyridin-2-yl-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl]methyl acetate
CID 23631740
7-Hexyl-8-pyridin-2-yl-1,4-dioxa-8-azaspiro[4.5]decane
CID 60203311
7,9-Dihexyl-8-pyridin-2-yl-1,4-dioxa-8-azaspiro[4.5]decane
CID 60203312
N-(1,4-dioxaspiro[4.5]decan-8-yl)-N-methylpyridin-2-amine
CID 79120190
9-Pyridin-2-yl-1,4-dioxa-9-azaspiro[4.5]decane
CID 81716309
9-(3-Methyl-2-pyridinyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 81716677
9-(5-Methyl-2-pyridinyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 81717140

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene?
The IUPAC name of (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene (CID 164668526) is (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene.
What is the SMILES notation for (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene?
The canonical SMILES for (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene is CC1(C)OC2[C@@H]3C=C[C@@H]([C@H]2O1)N(c1ccccn1)O3.
What is the InChIKey of (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene?
The InChIKey is XGGCEMQNWNIADH-ISZRLUKLSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2)17-12-9-6-7-10(13(12)18-14)19-16(9)11-5-3-4-8-15-11/h3-10,12-13H,1-2H3/t9-,10-,12+,13?/m0/s1.
What are the key properties of (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene?
(1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene has a molecular weight of 260.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S)-4,4-dimethyl-9-pyridin-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene is sourced from PubChem (CID 164668526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).