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6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile

C67H71ClFN13O6 — CID 157064735

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N.Cn1c(=O)c(C#N)c(N2CCNCC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C26H27ClFN5O2.C26H28N4O3.C15H16N4O/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-18-13-5-3-2-4-11(13)14(12(10-16)15(18)20)19-8-6-17-7-9-19/h4-9,16H,3,10-15H2,1-2H3;4-6,9-11,16,19H,1-3,7-8,12-15,18H2;2-5,17H,6-9H2,1H3
InChIKeyABSZNWHHVFRYQP-UHFFFAOYSA-N
MW1208.84 g/mol
LogP9.02
Rot. Bonds12

About 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile

6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile (PubChem CID 157064735) has the molecular formula C67H71ClFN13O6 and a molecular weight of 1208.84 g/mol. Its IUPAC name is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
PubChem CID157064735
Molecular FormulaC67H71ClFN13O6
Molecular Weight1208.84 g/mol
Exact Mass1207.53
IUPAC Name6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile
SMILESCN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N.Cn1c(=O)c(C#N)c(N2CCNCC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C26H27ClFN5O2.C26H28N4O3.C15H16N4O/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-18-13-5-3-2-4-11(13)14(12(10-16)15(18)20)19-8-6-17-7-9-19/h4-9,16H,3,10-15H2,1-2H3;4-6,9-11,16,19H,1-3,7-8,12-15,18H2;2-5,17H,6-9H2,1H3
InChIKeyABSZNWHHVFRYQP-UHFFFAOYSA-N
XLogP9.02
TPSA216.24 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.84
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile (CID 157064735) is 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile is CN(C)CCCOc1nc2ccc(Cl)cc2c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N.Cn1c(=O)c(C#N)c(N2CCNCC2)c2ccccc21.N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.
What is the InChIKey of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
The InChIKey is ABSZNWHHVFRYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2.C26H28N4O3.C15H16N4O/c1-31(2)10-3-15-35-25-22(17-29)24(21-16-19(27)6-9-23(21)30-25)32-11-13-33(14-12-32)26(34)18-4-7-20(28)8-5-18;27-17-21-24(28-12-14-29(15-13-28)26(32)23-11-6-16-33-23)20-9-4-5-10-22(20)30(25(21)31)18-19-7-2-1-3-8-19;1-18-13-5-3-2-4-11(13)14(12(10-16)15(18)20)19-8-6-17-7-9-19/h4-9,16H,3,10-15H2,1-2H3;4-6,9-11,16,19H,1-3,7-8,12-15,18H2;2-5,17H,6-9H2,1H3.
What are the key properties of 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile?
6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile has a molecular weight of 1208.84 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile;1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-2-oxo-4-piperazin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 157064735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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