(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H20Cl2N4O — CID 171306740

IUPAC(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)cn1.Cl.Cl
InChIInChI=1S/C13H18N4O.2ClH/c1-18-13-3-2-11(10-16-13)12(4-5-14)17-8-6-15-7-9-17;;/h2-3,10,12,15H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyXCXZGEMOTMHQFF-CURYUGHLSA-N
MW319.24 g/mol
LogP1.79
Rot. Bonds4

About (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306740) has the molecular formula C13H20Cl2N4O and a molecular weight of 319.24 g/mol. Its IUPAC name is (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306740
Molecular FormulaC13H20Cl2N4O
Molecular Weight319.24 g/mol
Exact Mass318.10
IUPAC Name(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)cn1.Cl.Cl
InChIInChI=1S/C13H18N4O.2ClH/c1-18-13-3-2-11(10-16-13)12(4-5-14)17-8-6-15-7-9-17;;/h2-3,10,12,15H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyXCXZGEMOTMHQFF-CURYUGHLSA-N
XLogP1.79
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(6-methoxy-3-pyridinyl)-3-methylbut-3-enyl]piperazine
CID 171289284
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306740) is (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc([C@@H](CC#N)N2CCNCC2)cn1.Cl.Cl.
What is the InChIKey of (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is XCXZGEMOTMHQFF-CURYUGHLSA-N. The full InChI is InChI=1S/C13H18N4O.2ClH/c1-18-13-3-2-11(10-16-13)12(4-5-14)17-8-6-15-7-9-17;;/h2-3,10,12,15H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 319.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-methoxy-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).