4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
C74H69Cl3N14O7 — CID 159106279
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)c(C#N)c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c(C#N)c(=O)n2C.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O
InChIInChI=1S/C26H27Cl2N5O2.C25H21N5O3.C23H21ClN4O2/c1-17-4-7-23-19(14-17)24(20(16-29)26(35)33(23)13-8-30(2)3)31-9-11-32(12-10-31)25(34)18-5-6-21(27)22(28)15-18;26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18;1-15-3-8-20-18(13-15)21(19(14-25)23(30)26(20)2)27-9-11-28(12-10-27)22(29)16-4-6-17(24)7-5-16/h4-7,14-15H,8-13H2,1-3H3;1-10,15H,11-14,17H2;3-8,13H,9-12H2,1-2H3
InChIKeyKDXSZZQQBADSBL-UHFFFAOYSA-N
MW1372.82 g/mol
LogP10.22
Rot. Bonds11
About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile (PubChem CID 159106279) has the molecular formula C74H69Cl3N14O7 and a molecular weight of 1372.82 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile |
|---|---|
| PubChem CID | 159106279 |
| Molecular Formula | C74H69Cl3N14O7 |
| Molecular Weight | 1372.82 g/mol |
| Exact Mass | 1370.45 |
| IUPAC Name | 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile |
| SMILES | Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)c(C#N)c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c(C#N)c(=O)n2C.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O |
| InChI | InChI=1S/C26H27Cl2N5O2.C25H21N5O3.C23H21ClN4O2/c1-17-4-7-23-19(14-17)24(20(16-29)26(35)33(23)13-8-30(2)3)31-9-11-32(12-10-31)25(34)18-5-6-21(27)22(28)15-18;26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18;1-15-3-8-20-18(13-15)21(19(14-25)23(30)26(20)2)27-9-11-28(12-10-27)22(29)16-4-6-17(24)7-5-16/h4-7,14-15H,8-13H2,1-3H3;1-10,15H,11-14,17H2;3-8,13H,9-12H2,1-2H3 |
| InChIKey | KDXSZZQQBADSBL-UHFFFAOYSA-N |
| XLogP | 10.22 |
| TPSA | 237.29 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1372.82 |
| LogP ≤ 5 | 10.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile (CID 159106279) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)c(C#N)c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c(C#N)c(=O)n2C.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccncc2)c1=O.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
The InChIKey is KDXSZZQQBADSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2.C25H21N5O3.C23H21ClN4O2/c1-17-4-7-23-19(14-17)24(20(16-29)26(35)33(23)13-8-30(2)3)31-9-11-32(12-10-31)25(34)18-5-6-21(27)22(28)15-18;26-16-20-23(28-11-13-29(14-12-28)25(32)22-6-3-15-33-22)19-4-1-2-5-21(19)30(24(20)31)17-18-7-9-27-10-8-18;1-15-3-8-20-18(13-15)21(19(14-25)23(30)26(20)2)27-9-11-28(12-10-27)22(29)16-4-6-17(24)7-5-16/h4-7,14-15H,8-13H2,1-3H3;1-10,15H,11-14,17H2;3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile?
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile has a molecular weight of 1372.82 g/mol, XLogP of 10.22, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carbonitrile;4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carbonitrile;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 159106279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159106279 — identifiers, structure, computed properties (public domain)
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