(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride

C19H22Cl3N3O2 — CID 171853022

IUPAC(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride
SMILESCC1(c2ccc(Cl)cn2)Oc2cccc(N3CCN[C@@H]4CC[C@H]43)c2O1.Cl.Cl
InChIInChI=1S/C19H20ClN3O2.2ClH/c1-19(17-8-5-12(20)11-22-17)24-16-4-2-3-15(18(16)25-19)23-10-9-21-13-6-7-14(13)23;;/h2-5,8,11,13-14,21H,6-7,9-10H2,1H3;2*1H/t13-,14-,19?;;/m1../s1
InChIKeyZHASRNHXGAQXHW-KWCNQEBKSA-N
MW430.76 g/mol
LogP4.16
Rot. Bonds2

About (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride

(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride (PubChem CID 171853022) has the molecular formula C19H22Cl3N3O2 and a molecular weight of 430.76 g/mol. Its IUPAC name is (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride.

Molecular Properties

Compound Name(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride
PubChem CID171853022
Molecular FormulaC19H22Cl3N3O2
Molecular Weight430.76 g/mol
Exact Mass429.08
IUPAC Name(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride
SMILESCC1(c2ccc(Cl)cn2)Oc2cccc(N3CCN[C@@H]4CC[C@H]43)c2O1.Cl.Cl
InChIInChI=1S/C19H20ClN3O2.2ClH/c1-19(17-8-5-12(20)11-22-17)24-16-4-2-3-15(18(16)25-19)23-10-9-21-13-6-7-14(13)23;;/h2-5,8,11,13-14,21H,6-7,9-10H2,1H3;2*1H/t13-,14-,19?;;/m1../s1
InChIKeyZHASRNHXGAQXHW-KWCNQEBKSA-N
XLogP4.16
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride?
The IUPAC name of (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride (CID 171853022) is (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride.
What is the SMILES notation for (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride?
The canonical SMILES for (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride is CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCN[C@@H]4CC[C@H]43)c2O1.Cl.Cl.
What is the InChIKey of (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride?
The InChIKey is ZHASRNHXGAQXHW-KWCNQEBKSA-N. The full InChI is InChI=1S/C19H20ClN3O2.2ClH/c1-19(17-8-5-12(20)11-22-17)24-16-4-2-3-15(18(16)25-19)23-10-9-21-13-6-7-14(13)23;;/h2-5,8,11,13-14,21H,6-7,9-10H2,1H3;2*1H/t13-,14-,19?;;/m1../s1.
What are the key properties of (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride?
(1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride has a molecular weight of 430.76 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-2-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane;dihydrochloride is sourced from PubChem (CID 171853022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).