3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one

C25H26ClN5O — CID 53375699

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
SMILESCc1ccc2c(c1)ncc1c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)cnc12
InChIInChI=1S/C25H26ClN5O/c1-18-6-7-21-23(14-18)27-16-22-24(21)28-17-31(25(22)32)9-3-8-29-10-12-30(13-11-29)20-5-2-4-19(26)15-20/h2,4-7,14-17H,3,8-13H2,1H3
InChIKeyOTLHVEFXWYBIAA-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.12
Rot. Bonds5

About 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one (PubChem CID 53375699) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
PubChem CID53375699
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
SMILESCc1ccc2c(c1)ncc1c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)cnc12
InChIInChI=1S/C25H26ClN5O/c1-18-6-7-21-23(14-18)27-16-22-24(21)28-17-31(25(22)32)9-3-8-29-10-12-30(13-11-29)20-5-2-4-19(26)15-20/h2,4-7,14-17H,3,8-13H2,1H3
InChIKeyOTLHVEFXWYBIAA-UHFFFAOYSA-N
XLogP4.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.12
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-[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-[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-chloroethyl)-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53376674
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664691
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56679680
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
CID 90664694
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56659246
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664947
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 39303958

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one (CID 53375699) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one is Cc1ccc2c(c1)ncc1c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)cnc12.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one?
The InChIKey is OTLHVEFXWYBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-18-6-7-21-23(14-18)27-16-22-24(21)28-17-31(25(22)32)9-3-8-29-10-12-30(13-11-29)20-5-2-4-19(26)15-20/h2,4-7,14-17H,3,8-13H2,1H3.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one has a molecular weight of 447.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one is sourced from PubChem (CID 53375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).