4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride

C27H27Cl2N5O — CID 70105641

IUPAC4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C27H25N5O.2ClH/c28-17-21-10-8-20(9-11-21)16-26(25-18-29-19-30-25)31-12-14-32(15-13-31)27(33)24-7-3-5-22-4-1-2-6-23(22)24;;/h1-11,18-19,26H,12-16H2,(H,29,30);2*1H
InChIKeyYBWOLTPWAXHMFK-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.02
Rot. Bonds5

About 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride

4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride (PubChem CID 70105641) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride
PubChem CID70105641
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C27H25N5O.2ClH/c28-17-21-10-8-20(9-11-21)16-26(25-18-29-19-30-25)31-12-14-32(15-13-31)27(33)24-7-3-5-22-4-1-2-6-23(22)24;;/h1-11,18-19,26H,12-16H2,(H,29,30);2*1H
InChIKeyYBWOLTPWAXHMFK-UHFFFAOYSA-N
XLogP5.02
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;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 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride (CID 70105641) is 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The InChIKey is YBWOLTPWAXHMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O.2ClH/c28-17-21-10-8-20(9-11-21)16-26(25-18-29-19-30-25)31-12-14-32(15-13-31)27(33)24-7-3-5-22-4-1-2-6-23(22)24;;/h1-11,18-19,26H,12-16H2,(H,29,30);2*1H.
What are the key properties of 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride has a molecular weight of 508.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-yl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 70105641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).