1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one

C81H76N12O16 — CID 161340483

IUPAC1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one
SMILESO=C(Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21)c1ccccc1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc4ccccc4c3)c3ccccc23)CC1
InChIInChI=1S/C29H24N4O5.C26H22N4O6.C26H30N4O5/c34-28(25-10-5-17-38-25)31-15-13-30(14-16-31)26-23-8-3-4-9-24(23)32(29(35)27(26)33(36)37)19-20-11-12-21-6-1-2-7-22(21)18-20;31-21(18-7-2-1-3-8-18)17-29-20-10-5-4-9-19(20)23(24(26(29)33)30(34)35)27-12-14-28(15-13-27)25(32)22-11-6-16-36-22;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/h1-12,17-18H,13-16,19H2;1-11,16H,12-15,17H2;4-6,9-11,18-19H,1-3,7-8,12-17H2
InChIKeyVMPDKNCCIMGMBM-UHFFFAOYSA-N
MW1473.57 g/mol
LogP12.45
Rot. Bonds17

About 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one

1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one (PubChem CID 161340483) has the molecular formula C81H76N12O16 and a molecular weight of 1473.57 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one
PubChem CID161340483
Molecular FormulaC81H76N12O16
Molecular Weight1473.57 g/mol
Exact Mass1472.55
IUPAC Name1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one
SMILESO=C(Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21)c1ccccc1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc4ccccc4c3)c3ccccc23)CC1
InChIInChI=1S/C29H24N4O5.C26H22N4O6.C26H30N4O5/c34-28(25-10-5-17-38-25)31-15-13-30(14-16-31)26-23-8-3-4-9-24(23)32(29(35)27(26)33(36)37)19-20-11-12-21-6-1-2-7-22(21)18-20;31-21(18-7-2-1-3-8-18)17-29-20-10-5-4-9-19(20)23(24(26(29)33)30(34)35)27-12-14-28(15-13-27)25(32)22-11-6-16-36-22;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/h1-12,17-18H,13-16,19H2;1-11,16H,12-15,17H2;4-6,9-11,18-19H,1-3,7-8,12-17H2
InChIKeyVMPDKNCCIMGMBM-UHFFFAOYSA-N
XLogP12.45
TPSA322.56 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.57
LogP ≤ 512.45
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)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one with MolForge

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Related Compounds

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one
CID 23543846
1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543767
azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 160666698
1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 23543752
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890
ethyl 4-(4-benzylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 158043569
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(pyridin-4-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 159969118
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
CID 2936919
1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 158456136

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one?
The IUPAC name of 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one (CID 161340483) is 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one.
What is the SMILES notation for 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one?
The canonical SMILES for 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one is O=C(Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21)c1ccccc1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc4ccccc4c3)c3ccccc23)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one?
The InChIKey is VMPDKNCCIMGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5.C26H22N4O6.C26H30N4O5/c34-28(25-10-5-17-38-25)31-15-13-30(14-16-31)26-23-8-3-4-9-24(23)32(29(35)27(26)33(36)37)19-20-11-12-21-6-1-2-7-22(21)18-20;31-21(18-7-2-1-3-8-18)17-29-20-10-5-4-9-19(20)23(24(26(29)33)30(34)35)27-12-14-28(15-13-27)25(32)22-11-6-16-36-22;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/h1-12,17-18H,13-16,19H2;1-11,16H,12-15,17H2;4-6,9-11,18-19H,1-3,7-8,12-17H2.
What are the key properties of 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one?
1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one has a molecular weight of 1473.57 g/mol, XLogP of 12.45, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-phenacylquinolin-2-one is sourced from PubChem (CID 161340483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).