1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one

C78H75F3N12O13S3 — CID 159482035

IUPAC1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H21F3N4O4S.C26H24N4O5S.C26H30N4O4S/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19/h1-10,15H,11-14,16H2;2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2
InChIKeyLXCUGABFJYBZJV-UHFFFAOYSA-N
MW1541.72 g/mol
LogP13.90
Rot. Bonds17

About 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one

1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (PubChem CID 159482035) has the molecular formula C78H75F3N12O13S3 and a molecular weight of 1541.72 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
PubChem CID159482035
Molecular FormulaC78H75F3N12O13S3
Molecular Weight1541.72 g/mol
Exact Mass1540.47
IUPAC Name1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H21F3N4O4S.C26H24N4O5S.C26H30N4O4S/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19/h1-10,15H,11-14,16H2;2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2
InChIKeyLXCUGABFJYBZJV-UHFFFAOYSA-N
XLogP13.90
TPSA275.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.72
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one with MolForge

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Related Compounds

1-(2,2-Dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 158668804
[4-[[3-Cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]methyl]phenyl] acetate;1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 159109980
4-[4-(Furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
CID 159712598
6-Fluoro-1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carbonitrile
CID 160363199
1-(2,2-Dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one
CID 160589037
1-[(4-Methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 161862787
1-(2,2-Dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one
CID 161903380
1-[(4-Methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543738
1-(2-Cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;methane;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 160241327
1-[2-(Dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 160267450
Methane;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 160439097
1-(2-Cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 160994041

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The IUPAC name of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (CID 159482035) is 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The InChIKey is LXCUGABFJYBZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S.C26H24N4O5S.C26H30N4O4S/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19/h1-10,15H,11-14,16H2;2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2.
What are the key properties of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one has a molecular weight of 1541.72 g/mol, XLogP of 13.90, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is sourced from PubChem (CID 159482035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).