3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride

C26H29ClFN5O — CID 56676420

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccc(F)cc5)CC4)cnc3c2c1.Cl
InChIInChI=1S/C26H28FN5O.ClH/c1-19-4-9-24-22(16-19)25-23(17-28-24)26(33)32(18-29-25)11-3-2-10-30-12-14-31(15-13-30)21-7-5-20(27)6-8-21;/h4-9,16-18H,2-3,10-15H2,1H3;1H
InChIKeyRXLCVXGERMOSQW-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride (PubChem CID 56676420) has the molecular formula C26H29ClFN5O and a molecular weight of 482.00 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
PubChem CID56676420
Molecular FormulaC26H29ClFN5O
Molecular Weight482.00 g/mol
Exact Mass481.20
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccc(F)cc5)CC4)cnc3c2c1.Cl
InChIInChI=1S/C26H28FN5O.ClH/c1-19-4-9-24-22(16-19)25-23(17-28-24)26(33)32(18-29-25)11-3-2-10-30-12-14-31(15-13-30)21-7-5-20(27)6-8-21;/h4-9,16-18H,2-3,10-15H2,1H3;1H
InChIKeyRXLCVXGERMOSQW-UHFFFAOYSA-N
XLogP4.42
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56659246
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664691
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664947
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methylpyrimido[5,4-c]quinolin-4-one
CID 53375700
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664445
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53375699
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56679680
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664583
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
CID 90664694
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
CID 53377137
3-(2-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53376674
6-chloro-9-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]purine
CID 21493397

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride (CID 56676420) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride is Cc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccc(F)cc5)CC4)cnc3c2c1.Cl.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride?
The InChIKey is RXLCVXGERMOSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O.ClH/c1-19-4-9-24-22(16-19)25-23(17-28-24)26(33)32(18-29-25)11-3-2-10-30-12-14-31(15-13-30)21-7-5-20(27)6-8-21;/h4-9,16-18H,2-3,10-15H2,1H3;1H.
What are the key properties of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride?
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride has a molecular weight of 482.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 56676420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).