3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride

C24H26Cl2FN5O — CID 90664691

IUPAC3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN5O.2ClH/c25-18-6-8-19(9-7-18)29-14-12-28(13-15-29)10-3-11-30-17-27-23-20-4-1-2-5-22(20)26-16-21(23)24(30)31;;/h1-2,4-9,16-17H,3,10-15H2;2*1H
InChIKeySGZMNQUVELLONH-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.14
Rot. Bonds5

About 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride (PubChem CID 90664691) has the molecular formula C24H26Cl2FN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
PubChem CID90664691
Molecular FormulaC24H26Cl2FN5O
Molecular Weight490.41 g/mol
Exact Mass489.15
IUPAC Name3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN5O.2ClH/c25-18-6-8-19(9-7-18)29-14-12-28(13-15-29)10-3-11-30-17-27-23-20-4-1-2-5-22(20)26-16-21(23)24(30)31;;/h1-2,4-9,16-17H,3,10-15H2;2*1H
InChIKeySGZMNQUVELLONH-UHFFFAOYSA-N
XLogP4.14
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56679680
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56676420
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
CID 53377137
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-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-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664947
6-chloro-9-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]purine
CID 21493397
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
CID 139617104

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride (CID 90664691) is 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride is Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride?
The InChIKey is SGZMNQUVELLONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O.2ClH/c25-18-6-8-19(9-7-18)29-14-12-28(13-15-29)10-3-11-30-17-27-23-20-4-1-2-5-22(20)26-16-21(23)24(30)31;;/h1-2,4-9,16-17H,3,10-15H2;2*1H.
What are the key properties of 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride?
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride has a molecular weight of 490.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride is sourced from PubChem (CID 90664691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).