(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane

C19H20N2O3 — CID 124827228

IUPAC(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(O[C@@H]2[C@H]3CC[C@H]2N(Cc2ccc4c(c2)OCO4)C3)nc1
InChIInChI=1S/C19H20N2O3/c1-2-8-20-18(3-1)24-19-14-5-6-15(19)21(11-14)10-13-4-7-16-17(9-13)23-12-22-16/h1-4,7-9,14-15,19H,5-6,10-12H2/t14-,15+,19+/m0/s1
InChIKeyIYEKJKGWDUDWMQ-QMTMVMCOSA-N
MW324.38 g/mol
LogP2.85
Rot. Bonds4

About (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane

(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane (PubChem CID 124827228) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane
PubChem CID124827228
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane
SMILESc1ccc(O[C@@H]2[C@H]3CC[C@H]2N(Cc2ccc4c(c2)OCO4)C3)nc1
InChIInChI=1S/C19H20N2O3/c1-2-8-20-18(3-1)24-19-14-5-6-15(19)21(11-14)10-13-4-7-16-17(9-13)23-12-22-16/h1-4,7-9,14-15,19H,5-6,10-12H2/t14-,15+,19+/m0/s1
InChIKeyIYEKJKGWDUDWMQ-QMTMVMCOSA-N
XLogP2.85
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

2-(furan-3-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 155825745
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131661299
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
CID 124862248
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
1-(1,3-benzodioxol-5-ylmethyl)-4-[6-(pyridin-4-ylmethoxy)-2-pyridinyl]piperazine
CID 10294647
(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane (CID 124827228) is (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane is c1ccc(O[C@@H]2[C@H]3CC[C@H]2N(Cc2ccc4c(c2)OCO4)C3)nc1.
What is the InChIKey of (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is IYEKJKGWDUDWMQ-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-8-20-18(3-1)24-19-14-5-6-15(19)21(11-14)10-13-4-7-16-17(9-13)23-12-22-16/h1-4,7-9,14-15,19H,5-6,10-12H2/t14-,15+,19+/m0/s1.
What are the key properties of (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane?
(1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 324.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-2-(1,3-benzodioxol-5-ylmethyl)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124827228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).