4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one

C62H61N13O11S — CID 162045253

IUPAC4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccco3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3cccs3)CC2)c2ccccc21
InChIInChI=1S/C24H21N5O4.C19H20N4O4.C19H20N4O3S/c1-26-19-9-5-4-8-18(19)21(22(24(26)31)29(32)33)27-12-14-28(15-13-27)23(30)20-17-7-3-2-6-16(17)10-11-25-20;2*1-20-16-7-3-2-6-15(16)17(18(19(20)24)23(25)26)22-10-8-21(9-11-22)13-14-5-4-12-27-14/h2-11H,12-15H2,1H3;2*2-7,12H,8-11,13H2,1H3
InChIKeyYXUKQIXAQWNBLU-UHFFFAOYSA-N
MW1196.32 g/mol
LogP8.15
Rot. Bonds11

About 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one

4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one (PubChem CID 162045253) has the molecular formula C62H61N13O11S and a molecular weight of 1196.32 g/mol. Its IUPAC name is 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one
PubChem CID162045253
Molecular FormulaC62H61N13O11S
Molecular Weight1196.32 g/mol
Exact Mass1195.43
IUPAC Name4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccco3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3cccs3)CC2)c2ccccc21
InChIInChI=1S/C24H21N5O4.C19H20N4O4.C19H20N4O3S/c1-26-19-9-5-4-8-18(19)21(22(24(26)31)29(32)33)27-12-14-28(15-13-27)23(30)20-17-7-3-2-6-16(17)10-11-25-20;2*1-20-16-7-3-2-6-15(16)17(18(19(20)24)23(25)26)22-10-8-21(9-11-22)13-14-5-4-12-27-14/h2-11H,12-15H2,1H3;2*2-7,12H,8-11,13H2,1H3
InChIKeyYXUKQIXAQWNBLU-UHFFFAOYSA-N
XLogP8.15
TPSA257.96 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.32
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one (CID 162045253) is 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3ccco3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(Cc3cccs3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is YXUKQIXAQWNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4.C19H20N4O4.C19H20N4O3S/c1-26-19-9-5-4-8-18(19)21(22(24(26)31)29(32)33)27-12-14-28(15-13-27)23(30)20-17-7-3-2-6-16(17)10-11-25-20;2*1-20-16-7-3-2-6-15(16)17(18(19(20)24)23(25)26)22-10-8-21(9-11-22)13-14-5-4-12-27-14/h2-11H,12-15H2,1H3;2*2-7,12H,8-11,13H2,1H3.
What are the key properties of 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one?
4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1196.32 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 162045253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).