1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile

C27H30FN5O2 — CID 58799271

IUPAC1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(F)cc3)CC1)c(C#N)c(=O)n2CCCN(C)C
InChIInChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)27(35)33(24)12-4-11-30(2)3)31-13-15-32(16-14-31)26(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyHQYSAVYRSGXUMM-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile

1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 58799271) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID58799271
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(F)cc3)CC1)c(C#N)c(=O)n2CCCN(C)C
InChIInChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)27(35)33(24)12-4-11-30(2)3)31-13-15-32(16-14-31)26(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyHQYSAVYRSGXUMM-UHFFFAOYSA-N
XLogP3.23
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
CID 58799186
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one
CID 159368483
1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
CID 58799240
azane;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile;ethane
CID 157422035
1-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 158533962
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
4-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile;4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 159228811
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
CID 23543810
1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 158419482
6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 71154911
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 159786968

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile (CID 58799271) is 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(F)cc3)CC1)c(C#N)c(=O)n2CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is HQYSAVYRSGXUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)27(35)33(24)12-4-11-30(2)3)31-13-15-32(16-14-31)26(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile?
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 58799271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).