(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride

C23H23Cl2N3 — CID 171306470

IUPAC(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C23H21N3.2ClH/c24-11-10-21(26-14-12-25-13-15-26)19-8-6-18-5-4-16-2-1-3-17-7-9-20(19)23(18)22(16)17;;/h1-9,21,25H,10,12-15H2;2*1H/t21-;;/m0../s1
InChIKeyAJVSYTZHGZKMIV-FGJQBABTSA-N
MW412.36 g/mol
LogP5.29
Rot. Bonds3

About (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride

(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306470) has the molecular formula C23H23Cl2N3 and a molecular weight of 412.36 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
PubChem CID171306470
Molecular FormulaC23H23Cl2N3
Molecular Weight412.36 g/mol
Exact Mass411.13
IUPAC Name(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1
InChIInChI=1S/C23H21N3.2ClH/c24-11-10-21(26-14-12-25-13-15-26)19-8-6-18-5-4-16-2-1-3-17-7-9-20(19)23(18)22(16)17;;/h1-9,21,25H,10,12-15H2;2*1H/t21-;;/m0../s1
InChIKeyAJVSYTZHGZKMIV-FGJQBABTSA-N
XLogP5.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
1-[(1S)-3-methyl-1-pyren-1-ylbut-3-enyl]piperazine;dihydrochloride
CID 171284535
1-[(1S)-1-pyren-1-ylhexyl]piperazine
CID 171309801
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
CID 171307061
1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
CID 171284515
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride (CID 171306470) is (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc2ccc3cccc4ccc1c2c34)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride?
The InChIKey is AJVSYTZHGZKMIV-FGJQBABTSA-N. The full InChI is InChI=1S/C23H21N3.2ClH/c24-11-10-21(26-14-12-25-13-15-26)19-8-6-18-5-4-16-2-1-3-17-7-9-20(19)23(18)22(16)17;;/h1-9,21,25H,10,12-15H2;2*1H/t21-;;/m0../s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride?
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride has a molecular weight of 412.36 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).