2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

C74H71FN14O10S — CID 157183415

IUPAC2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1.Cc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21
InChIInChI=1S/C29H25FN4O3.C25H29N5O2S.C20H17N5O5/c1-37-23-12-8-21(9-13-23)28(35)33-16-14-32(15-17-33)27-24-4-2-3-5-26(24)34(29(36)25(27)18-31)19-20-6-10-22(30)11-7-20;1-18-7-8-21-19(16-18)23(20(17-26)24(27-21)32-14-5-9-28(2)3)29-10-12-30(13-11-29)25(31)22-6-4-15-33-22;1-22-15-5-3-2-4-13(15)18(14(12-21)19(22)26)23-8-10-24(11-9-23)20(27)16-6-7-17(30-16)25(28)29/h2-13H,14-17,19H2,1H3;4,6-8,15-16H,5,9-14H2,1-3H3;2-7H,8-11H2,1H3
InChIKeyAOVFEKWDYFMTOM-UHFFFAOYSA-N
MW1367.53 g/mol
LogP9.67
Rot. Bonds15

About 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile

2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (PubChem CID 157183415) has the molecular formula C74H71FN14O10S and a molecular weight of 1367.53 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
PubChem CID157183415
Molecular FormulaC74H71FN14O10S
Molecular Weight1367.53 g/mol
Exact Mass1366.52
IUPAC Name2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1.Cc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21
InChIInChI=1S/C29H25FN4O3.C25H29N5O2S.C20H17N5O5/c1-37-23-12-8-21(9-13-23)28(35)33-16-14-32(15-17-33)27-24-4-2-3-5-26(24)34(29(36)25(27)18-31)19-20-6-10-22(30)11-7-20;1-18-7-8-21-19(16-18)23(20(17-26)24(27-21)32-14-5-9-28(2)3)29-10-12-30(13-11-29)25(31)22-6-4-15-33-22;1-22-15-5-3-2-4-13(15)18(14(12-21)19(22)26)23-8-10-24(11-9-23)20(27)16-6-7-17(30-16)25(28)29/h2-13H,14-17,19H2,1H3;4,6-8,15-16H,5,9-14H2,1-3H3;2-7H,8-11H2,1H3
InChIKeyAOVFEKWDYFMTOM-UHFFFAOYSA-N
XLogP9.67
TPSA276.89 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.53
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile (CID 157183415) is 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(Cc4ccc(F)cc4)c4ccccc34)CC2)cc1.Cc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4cccs4)CC3)c2c1.Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c2ccccc21.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is AOVFEKWDYFMTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3.C25H29N5O2S.C20H17N5O5/c1-37-23-12-8-21(9-13-23)28(35)33-16-14-32(15-17-33)27-24-4-2-3-5-26(24)34(29(36)25(27)18-31)19-20-6-10-22(30)11-7-20;1-18-7-8-21-19(16-18)23(20(17-26)24(27-21)32-14-5-9-28(2)3)29-10-12-30(13-11-29)25(31)22-6-4-15-33-22;1-22-15-5-3-2-4-13(15)18(14(12-21)19(22)26)23-8-10-24(11-9-23)20(27)16-6-7-17(30-16)25(28)29/h2-13H,14-17,19H2,1H3;4,6-8,15-16H,5,9-14H2,1-3H3;2-7H,8-11H2,1H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile?
2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 1367.53 g/mol, XLogP of 9.67, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;1-methyl-4-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 157183415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).