4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride

C30H29Cl2N5O — CID 70181137

About 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride

4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 70181137) has the molecular formula C30H29Cl2N5O and a molecular weight of 546.50 g/mol. Its IUPAC name is 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
• PubChem CID: 70181137
• Molecular Formula: C30H29Cl2N5O
• Molecular Weight: 546.50 g/mol
• Exact Mass: 545.17
• IUPAC Name: 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
• SMILES: CC#Cc1cccc2c(C(=O)N3CCN(Cc4cncn4Cc4ccc(C#N)cc4)CC3)cccc12.Cl.Cl
• InChI: InChI=1S/C30H27N5O.2ClH/c1-2-5-25-6-3-8-28-27(25)7-4-9-29(28)30(36)34-16-14-33(15-17-34)21-26-19-32-22-35(26)20-24-12-10-23(18-31)11-13-24;;/h3-4,6-13,19,22H,14-17,20-21H2,1H3;2*1H
• InChIKey: FKWGPFBBOOYLSE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 65.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride?

The IUPAC name of 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride (CID 70181137) is 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride.

What is the SMILES notation for 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride?

The canonical SMILES for 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride is CC#Cc1cccc2c(C(=O)N3CCN(Cc4cncn4Cc4ccc(C#N)cc4)CC3)cccc12.Cl.Cl.

What is the InChIKey of 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride?

The InChIKey is FKWGPFBBOOYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O.2ClH/c1-2-5-25-6-3-8-28-27(25)7-4-9-29(28)30(36)34-16-14-33(15-17-34)21-26-19-32-22-35(26)20-24-12-10-23(18-31)11-13-24;;/h3-4,6-13,19,22H,14-17,20-21H2,1H3;2*1H.

What are the key properties of 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride?

4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 546.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 70181137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).