4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone

C42H43ClN6O10 — CID 157145336

IUPAC4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2[nH]c1=O.Cc1ccc2[nH]c(=O)c(C(=O)O)c(Cl)c2c1.O=C(c1ccco1)N1CCNCC1
InChIInChI=1S/C22H23N3O5.C11H8ClNO3.C9H12N2O2/c1-3-29-22(28)18-19(15-13-14(2)6-7-16(15)23-20(18)26)24-8-10-25(11-9-24)21(27)17-5-4-12-30-17;1-5-2-3-7-6(4-5)9(12)8(11(15)16)10(14)13-7;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26);2-4H,1H3,(H,13,14)(H,15,16);1-2,7,10H,3-6H2
InChIKeyAKQFGMAYKMIYJF-UHFFFAOYSA-N
MW827.29 g/mol
LogP5.08
Rot. Bonds6

About 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone

4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone (PubChem CID 157145336) has the molecular formula C42H43ClN6O10 and a molecular weight of 827.29 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone.

Molecular Properties

Compound Name4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone
PubChem CID157145336
Molecular FormulaC42H43ClN6O10
Molecular Weight827.29 g/mol
Exact Mass826.27
IUPAC Name4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2[nH]c1=O.Cc1ccc2[nH]c(=O)c(C(=O)O)c(Cl)c2c1.O=C(c1ccco1)N1CCNCC1
InChIInChI=1S/C22H23N3O5.C11H8ClNO3.C9H12N2O2/c1-3-29-22(28)18-19(15-13-14(2)6-7-16(15)23-20(18)26)24-8-10-25(11-9-24)21(27)17-5-4-12-30-17;1-5-2-3-7-6(4-5)9(12)8(11(15)16)10(14)13-7;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26);2-4H,1H3,(H,13,14)(H,15,16);1-2,7,10H,3-6H2
InChIKeyAKQFGMAYKMIYJF-UHFFFAOYSA-N
XLogP5.08
TPSA211.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.29
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carboxylate
CID 159746864
ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 142188022
ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 23543888
ethyl 4-morpholin-4-yl-2-oxo-1H-quinoline-3-carboxylate
CID 779668
ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
CID 913206
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890
ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158192656
ethyl 6,7-dichloro-3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46091300
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone?
The IUPAC name of 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone (CID 157145336) is 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone.
What is the SMILES notation for 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone?
The canonical SMILES for 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2[nH]c1=O.Cc1ccc2[nH]c(=O)c(C(=O)O)c(Cl)c2c1.O=C(c1ccco1)N1CCNCC1.
What is the InChIKey of 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone?
The InChIKey is AKQFGMAYKMIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5.C11H8ClNO3.C9H12N2O2/c1-3-29-22(28)18-19(15-13-14(2)6-7-16(15)23-20(18)26)24-8-10-25(11-9-24)21(27)17-5-4-12-30-17;1-5-2-3-7-6(4-5)9(12)8(11(15)16)10(14)13-7;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26);2-4H,1H3,(H,13,14)(H,15,16);1-2,7,10H,3-6H2.
What are the key properties of 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone?
4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone has a molecular weight of 827.29 g/mol, XLogP of 5.08, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-oxo-1H-quinoline-3-carboxylic acid;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxo-1H-quinoline-3-carboxylate;furan-2-yl(piperazin-1-yl)methanone is sourced from PubChem (CID 157145336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).