3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride

C25H29Cl4N5O — CID 90664694

About 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride

3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride (PubChem CID 90664694) has the molecular formula C25H29Cl4N5O and a molecular weight of 557.35 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
• PubChem CID: 90664694
• Molecular Formula: C25H29Cl4N5O
• Molecular Weight: 557.35 g/mol
• Exact Mass: 555.11
• IUPAC Name: 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
• SMILES: Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C25H26ClN5O.3ClH/c26-21-8-2-4-10-23(21)30-15-13-29(14-16-30)11-5-6-12-31-18-28-24-19-7-1-3-9-22(19)27-17-20(24)25(31)32;;;/h1-4,7-10,17-18H,5-6,11-16H2;3*1H
• InChIKey: HRGBVOFKNBMGHM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride?

The IUPAC name of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride (CID 90664694) is 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride.

What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride?

The canonical SMILES for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride is Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2Cl)CC1.

What is the InChIKey of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride?

The InChIKey is HRGBVOFKNBMGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.3ClH/c26-21-8-2-4-10-23(21)30-15-13-29(14-16-30)11-5-6-12-31-18-28-24-19-7-1-3-9-22(19)27-17-20(24)25(31)32;;;/h1-4,7-10,17-18H,5-6,11-16H2;3*1H.

What are the key properties of 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride?

3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride has a molecular weight of 557.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride is sourced from PubChem (CID 90664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).