2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride

C16H24Cl2N4O — CID 53385331

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
SMILESC[C@H]1CNCCN1c1ccc(N2CC[C@H](O)C2)c(C#N)c1.Cl.Cl
InChIInChI=1S/C16H22N4O.2ClH/c1-12-10-18-5-7-20(12)14-2-3-16(13(8-14)9-17)19-6-4-15(21)11-19;;/h2-3,8,12,15,18,21H,4-7,10-11H2,1H3;2*1H/t12-,15-;;/m0../s1
InChIKeyLDECCRVGPJHRGD-XPTKPXFUSA-N
MW359.30 g/mol
LogP1.77
Rot. Bonds2

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride

2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride (PubChem CID 53385331) has the molecular formula C16H24Cl2N4O and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
PubChem CID53385331
Molecular FormulaC16H24Cl2N4O
Molecular Weight359.30 g/mol
Exact Mass358.13
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
SMILESC[C@H]1CNCCN1c1ccc(N2CC[C@H](O)C2)c(C#N)c1.Cl.Cl
InChIInChI=1S/C16H22N4O.2ClH/c1-12-10-18-5-7-20(12)14-2-3-16(13(8-14)9-17)19-6-4-15(21)11-19;;/h2-3,8,12,15,18,21H,4-7,10-11H2,1H3;2*1H/t12-,15-;;/m0../s1
InChIKeyLDECCRVGPJHRGD-XPTKPXFUSA-N
XLogP1.77
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride
CID 53385376
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 155201479
(2R)-2-methyl-1-[3-methyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride
CID 56588406
(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride
CID 56588423
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride (CID 53385331) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride is C[C@H]1CNCCN1c1ccc(N2CC[C@H](O)C2)c(C#N)c1.Cl.Cl.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride?
The InChIKey is LDECCRVGPJHRGD-XPTKPXFUSA-N. The full InChI is InChI=1S/C16H22N4O.2ClH/c1-12-10-18-5-7-20(12)14-2-3-16(13(8-14)9-17)19-6-4-15(21)11-19;;/h2-3,8,12,15,18,21H,4-7,10-11H2,1H3;2*1H/t12-,15-;;/m0../s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride has a molecular weight of 359.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 53385331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).