7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

C19H21Cl2N3O4 — CID 14651864

IUPAC7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(C)=O)C(C)C3)c(Cl)c21
InChIInChI=1S/C19H21Cl2N3O4/c1-4-22-9-13(19(27)28)18(26)12-7-14(20)17(15(21)16(12)22)23-5-6-24(11(3)25)10(2)8-23/h7,9-10H,4-6,8H2,1-3H3,(H,27,28)
InChIKeyWGGPPKRSNIEBEC-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.08
Rot. Bonds3

About 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 14651864) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID14651864
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(C)=O)C(C)C3)c(Cl)c21
InChIInChI=1S/C19H21Cl2N3O4/c1-4-22-9-13(19(27)28)18(26)12-7-14(20)17(15(21)16(12)22)23-5-6-24(11(3)25)10(2)8-23/h7,9-10H,4-6,8H2,1-3H3,(H,27,28)
InChIKeyWGGPPKRSNIEBEC-UHFFFAOYSA-N
XLogP3.08
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 152659762
8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14896557
7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175132181
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277712
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277660
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
1-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69019500
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 155774665
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 14651864) is 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(C)=O)C(C)C3)c(Cl)c21.
What is the InChIKey of 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WGGPPKRSNIEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4/c1-4-22-9-13(19(27)28)18(26)12-7-14(20)17(15(21)16(12)22)23-5-6-24(11(3)25)10(2)8-23/h7,9-10H,4-6,8H2,1-3H3,(H,27,28).
What are the key properties of 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid?
7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 426.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14651864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).