1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride

C26H30Cl2N2 — CID 171284515

IUPAC1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2ccc3ccc([C@H](C4CCCC4)N4CCNCC4)c4ccc(c1)c2c34
InChIInChI=1S/C26H28N2.2ClH/c1-2-5-21(4-1)26(28-16-14-27-15-17-28)23-13-11-20-9-8-18-6-3-7-19-10-12-22(23)25(20)24(18)19;;/h3,6-13,21,26-27H,1-2,4-5,14-17H2;2*1H/t26-;;/m0../s1
InChIKeyNGNVTPLZWRXAIY-ROPHLPQBSA-N
MW441.45 g/mol
LogP6.56
Rot. Bonds3

About 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride

1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride (PubChem CID 171284515) has the molecular formula C26H30Cl2N2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
PubChem CID171284515
Molecular FormulaC26H30Cl2N2
Molecular Weight441.45 g/mol
Exact Mass440.18
IUPAC Name1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2ccc3ccc([C@H](C4CCCC4)N4CCNCC4)c4ccc(c1)c2c34
InChIInChI=1S/C26H28N2.2ClH/c1-2-5-21(4-1)26(28-16-14-27-15-17-28)23-13-11-20-9-8-18-6-3-7-19-10-12-22(23)25(20)24(18)19;;/h3,6-13,21,26-27H,1-2,4-5,14-17H2;2*1H/t26-;;/m0../s1
InChIKeyNGNVTPLZWRXAIY-ROPHLPQBSA-N
XLogP6.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]naphthalen-1-ol;dihydrochloride
CID 171292394
1-[(S)-cyclopentyl(naphthalen-2-yl)methyl]piperazine;dihydrochloride
CID 171274893
1-[(S)-anthracen-9-yl(cyclopentyl)methyl]piperazine;dihydrochloride
CID 171272083
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
1-[(S)-cyclopentyl-(2,3-dimethoxyphenyl)methyl]piperazine
CID 171273356
1-[(S)-cyclohexyl-(2,3-dimethylphenyl)methyl]piperazine;dihydrochloride
CID 171275812
(3S)-3-piperazin-1-yl-3-pyren-1-ylpropanenitrile;dihydrochloride
CID 171306470
1-[(R)-cyclopentyl-(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171168899
1-[(R)-anthracen-9-yl(cyclopentyl)methyl]piperazine
CID 171284710
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride (CID 171284515) is 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride is Cl.Cl.c1cc2ccc3ccc([C@H](C4CCCC4)N4CCNCC4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride?
The InChIKey is NGNVTPLZWRXAIY-ROPHLPQBSA-N. The full InChI is InChI=1S/C26H28N2.2ClH/c1-2-5-21(4-1)26(28-16-14-27-15-17-28)23-13-11-20-9-8-18-6-3-7-19-10-12-22(23)25(20)24(18)19;;/h3,6-13,21,26-27H,1-2,4-5,14-17H2;2*1H/t26-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride has a molecular weight of 441.45 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl(pyren-1-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).