6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

C69H65ClN14O8 — CID 159856066

IUPAC6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(C3=C(C#N)C(O)N(C)c4ccc(Cl)cc43)CC2)cc1.Cc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cnc[nH]3)CC2)c2ccccc21
InChIInChI=1S/C27H24N4O3.C23H23ClN4O3.C19H18N6O2/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24;1-26-20-8-5-16(24)13-18(20)21(19(14-25)23(26)30)27-9-11-28(12-10-27)22(29)15-3-6-17(31-2)7-4-15;1-23-16-5-3-2-4-13(16)17(14(10-20)18(23)26)24-6-8-25(9-7-24)19(27)15-11-21-12-22-15/h2-10,15-16H,11-14,18H2,1H3;3-8,13,23,30H,9-12H2,1-2H3;2-5,11-12H,6-9H2,1H3,(H,21,22)
InChIKeyNQNVRAJCBPVMFG-UHFFFAOYSA-N
MW1253.82 g/mol
LogP8.45
Rot. Bonds10

About 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 159856066) has the molecular formula C69H65ClN14O8 and a molecular weight of 1253.82 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID159856066
Molecular FormulaC69H65ClN14O8
Molecular Weight1253.82 g/mol
Exact Mass1252.48
IUPAC Name6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(C3=C(C#N)C(O)N(C)c4ccc(Cl)cc43)CC2)cc1.Cc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cnc[nH]3)CC2)c2ccccc21
InChIInChI=1S/C27H24N4O3.C23H23ClN4O3.C19H18N6O2/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24;1-26-20-8-5-16(24)13-18(20)21(19(14-25)23(26)30)27-9-11-28(12-10-27)22(29)15-3-6-17(31-2)7-4-15;1-23-16-5-3-2-4-13(16)17(14(10-20)18(23)26)24-6-8-25(9-7-24)19(27)15-11-21-12-22-15/h2-10,15-16H,11-14,18H2,1H3;3-8,13,23,30H,9-12H2,1-2H3;2-5,11-12H,6-9H2,1H3,(H,21,22)
InChIKeyNQNVRAJCBPVMFG-UHFFFAOYSA-N
XLogP8.45
TPSA260.66 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.82
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (CID 159856066) is 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is COc1ccc(C(=O)N2CCN(C3=C(C#N)C(O)N(C)c4ccc(Cl)cc43)CC2)cc1.Cc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cnc[nH]3)CC2)c2ccccc21.
What is the InChIKey of 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is NQNVRAJCBPVMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3.C23H23ClN4O3.C19H18N6O2/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24;1-26-20-8-5-16(24)13-18(20)21(19(14-25)23(26)30)27-9-11-28(12-10-27)22(29)15-3-6-17(31-2)7-4-15;1-23-16-5-3-2-4-13(16)17(14(10-20)18(23)26)24-6-8-25(9-7-24)19(27)15-11-21-12-22-15/h2-10,15-16H,11-14,18H2,1H3;3-8,13,23,30H,9-12H2,1-2H3;2-5,11-12H,6-9H2,1H3,(H,21,22).
What are the key properties of 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 1253.82 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2H-quinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile;4-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 159856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).