3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile

C94H106N22OS — CID 159066476

IUPAC3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile
SMILESCc1cc2nc(-c3cncn3C)cc(CCN3CCCCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCN(C=O)CC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCSCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCc3cncnc3)c2cc1CCC#N
InChIInChI=1S/C24H28N6O.C24H29N5.C23H22N6.C23H27N5S/c1-18-12-22-21(13-19(18)4-3-6-25)20(5-7-29-8-10-30(17-31)11-9-29)14-23(27-22)24-15-26-16-28(24)2;1-18-13-22-21(14-19(18)7-6-9-25)20(8-12-29-10-4-3-5-11-29)15-23(27-22)24-16-26-17-28(24)2;1-16-8-21-20(9-18(16)4-3-7-24)19(6-5-17-11-25-14-26-12-17)10-22(28-21)23-13-27-15-29(23)2;1-17-12-21-20(13-18(17)4-3-6-24)19(5-7-28-8-10-29-11-9-28)14-22(26-21)23-15-25-16-27(23)2/h12-17H,3-5,7-11H2,1-2H3;13-17H,3-8,10-12H2,1-2H3;8-15H,3-6H2,1-2H3;12-16H,3-5,7-11H2,1-2H3
InChIKeyJZCSFPJHHRRVDK-UHFFFAOYSA-N
MW1592.10 g/mol
LogP15.11
Rot. Bonds25

About 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile

3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile (PubChem CID 159066476) has the molecular formula C94H106N22OS and a molecular weight of 1592.10 g/mol. Its IUPAC name is 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile
PubChem CID159066476
Molecular FormulaC94H106N22OS
Molecular Weight1592.10 g/mol
Exact Mass1590.86
IUPAC Name3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile
SMILESCc1cc2nc(-c3cncn3C)cc(CCN3CCCCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCN(C=O)CC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCSCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCc3cncnc3)c2cc1CCC#N
InChIInChI=1S/C24H28N6O.C24H29N5.C23H22N6.C23H27N5S/c1-18-12-22-21(13-19(18)4-3-6-25)20(5-7-29-8-10-30(17-31)11-9-29)14-23(27-22)24-15-26-16-28(24)2;1-18-13-22-21(14-19(18)7-6-9-25)20(8-12-29-10-4-3-5-11-29)15-23(27-22)24-16-26-17-28(24)2;1-16-8-21-20(9-18(16)4-3-7-24)19(6-5-17-11-25-14-26-12-17)10-22(28-21)23-13-27-15-29(23)2;1-17-12-21-20(13-18(17)4-3-6-24)19(5-7-28-8-10-29-11-9-28)14-22(26-21)23-15-25-16-27(23)2/h12-17H,3-5,7-11H2,1-2H3;13-17H,3-8,10-12H2,1-2H3;8-15H,3-6H2,1-2H3;12-16H,3-5,7-11H2,1-2H3
InChIKeyJZCSFPJHHRRVDK-UHFFFAOYSA-N
XLogP15.11
TPSA273.81 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.10
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile (CID 159066476) is 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile is Cc1cc2nc(-c3cncn3C)cc(CCN3CCCCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCN(C=O)CC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCN3CCSCC3)c2cc1CCC#N.Cc1cc2nc(-c3cncn3C)cc(CCc3cncnc3)c2cc1CCC#N.
What is the InChIKey of 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile?
The InChIKey is JZCSFPJHHRRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.C24H29N5.C23H22N6.C23H27N5S/c1-18-12-22-21(13-19(18)4-3-6-25)20(5-7-29-8-10-30(17-31)11-9-29)14-23(27-22)24-15-26-16-28(24)2;1-18-13-22-21(14-19(18)7-6-9-25)20(8-12-29-10-4-3-5-11-29)15-23(27-22)24-16-26-17-28(24)2;1-16-8-21-20(9-18(16)4-3-7-24)19(6-5-17-11-25-14-26-12-17)10-22(28-21)23-13-27-15-29(23)2;1-17-12-21-20(13-18(17)4-3-6-24)19(5-7-28-8-10-29-11-9-28)14-22(26-21)23-15-25-16-27(23)2/h12-17H,3-5,7-11H2,1-2H3;13-17H,3-8,10-12H2,1-2H3;8-15H,3-6H2,1-2H3;12-16H,3-5,7-11H2,1-2H3.
What are the key properties of 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile?
3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile has a molecular weight of 1592.10 g/mol, XLogP of 15.11, 25 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-formylpiperazin-1-yl)ethyl]-7-methyl-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-piperidin-1-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-pyrimidin-5-ylethyl)quinolin-6-yl]propanenitrile;3-[7-methyl-2-(3-methylimidazol-4-yl)-4-(2-thiomorpholin-4-ylethyl)quinolin-6-yl]propanenitrile is sourced from PubChem (CID 159066476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).