2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride

C50H50Cl4F4N10O6 — CID 158740745

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(F)cc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1F.Cl.Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(F)c(C(=O)O)c(F)c21
InChIInChI=1S/C26H26ClF2N5O3.C24H22ClF2N5O3.2ClH/c1-3-37-25(36)19-18(28)11-16-21-23(24(35)32(2)22(16)20(19)29)34(12-14-7-4-5-9-17(14)27)26(31-21)33-10-6-8-15(30)13-33;1-30-20-14(9-16(26)17(18(20)27)23(34)35)19-21(22(30)33)32(10-12-5-2-3-7-15(12)25)24(29-19)31-8-4-6-13(28)11-31;;/h4-5,7,9,11,15H,3,6,8,10,12-13,30H2,1-2H3;2-3,5,7,9,13H,4,6,8,10-11,28H2,1H3,(H,34,35);2*1H/t15-;13-;;/m11../s1
InChIKeyXSTKWQZTASIZMZ-BTUKCCEMSA-N
MW1104.82 g/mol
LogP8.31
Rot. Bonds9

About 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride (PubChem CID 158740745) has the molecular formula C50H50Cl4F4N10O6 and a molecular weight of 1104.82 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride
PubChem CID158740745
Molecular FormulaC50H50Cl4F4N10O6
Molecular Weight1104.82 g/mol
Exact Mass1102.26
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(F)cc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1F.Cl.Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(F)c(C(=O)O)c(F)c21
InChIInChI=1S/C26H26ClF2N5O3.C24H22ClF2N5O3.2ClH/c1-3-37-25(36)19-18(28)11-16-21-23(24(35)32(2)22(16)20(19)29)34(12-14-7-4-5-9-17(14)27)26(31-21)33-10-6-8-15(30)13-33;1-30-20-14(9-16(26)17(18(20)27)23(34)35)19-21(22(30)33)32(10-12-5-2-3-7-15(12)25)24(29-19)31-8-4-6-13(28)11-31;;/h4-5,7,9,11,15H,3,6,8,10,12-13,30H2,1-2H3;2-3,5,7,9,13H,4,6,8,10-11,28H2,1H3,(H,34,35);2*1H/t15-;13-;;/m11../s1
InChIKeyXSTKWQZTASIZMZ-BTUKCCEMSA-N
XLogP8.31
TPSA201.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.82
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride with MolForge

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Related Compounds

methyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-6-carboxylate;hydrochloride
CID 71460093
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-fluoro-5-methylimidazo[4,5-c]quinolin-4-one;hydrochloride
CID 71458240
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
2-(3-aminopiperidin-1-yl)-3-[(2-chlorophenyl)methyl]-5,6-dimethyl-7-pent-1-enylimidazo[4,5-c]pyridin-4-one
CID 143054314
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
3-[[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]methyl]cyclobutane-1-carboxylic acid
CID 11456116
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-6-(1,3-oxazol-5-yl)imidazo[4,5-c]pyridin-4-one
CID 11750998
[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamic acid
CID 69439318
2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
CID 22508632
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride (CID 158740745) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride is CCOC(=O)c1c(F)cc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1F.Cl.Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(F)c(C(=O)O)c(F)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride?
The InChIKey is XSTKWQZTASIZMZ-BTUKCCEMSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3.C24H22ClF2N5O3.2ClH/c1-3-37-25(36)19-18(28)11-16-21-23(24(35)32(2)22(16)20(19)29)34(12-14-7-4-5-9-17(14)27)26(31-21)33-10-6-8-15(30)13-33;1-30-20-14(9-16(26)17(18(20)27)23(34)35)19-21(22(30)33)32(10-12-5-2-3-7-15(12)25)24(29-19)31-8-4-6-13(28)11-31;;/h4-5,7,9,11,15H,3,6,8,10,12-13,30H2,1-2H3;2-3,5,7,9,13H,4,6,8,10-11,28H2,1H3,(H,34,35);2*1H/t15-;13-;;/m11../s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride?
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride has a molecular weight of 1104.82 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate;dihydrochloride is sourced from PubChem (CID 158740745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).