1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

C70H71Cl3N14O13S2 — CID 161154668

IUPAC1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESCN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2cc(Cl)ccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)ccc21.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H21ClN4O4S.C23H26ClN5O5.C22H24ClN5O4S/c26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-25(2)8-4-9-28-18-7-6-16(24)15-17(18)20(21(23(28)31)29(32)33)26-10-12-27(13-11-26)22(30)19-5-3-14-34-19;1-24(2)7-12-27-17-6-5-15(23)14-16(17)19(20(22(27)30)28(31)32)25-8-10-26(11-9-25)21(29)18-4-3-13-33-18/h1-9,14-15H,10-13,16H2;3,5-7,14-15H,4,8-13H2,1-2H3;3-6,13-14H,7-12H2,1-2H3
InChIKeyUPDHJWMQSIRKPP-UHFFFAOYSA-N
MW1486.92 g/mol
LogP10.85
Rot. Bonds18

About 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 161154668) has the molecular formula C70H71Cl3N14O13S2 and a molecular weight of 1486.92 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
PubChem CID161154668
Molecular FormulaC70H71Cl3N14O13S2
Molecular Weight1486.92 g/mol
Exact Mass1484.38
IUPAC Name1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESCN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2cc(Cl)ccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)ccc21.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C25H21ClN4O4S.C23H26ClN5O5.C22H24ClN5O4S/c26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-25(2)8-4-9-28-18-7-6-16(24)15-17(18)20(21(23(28)31)29(32)33)26-10-12-27(13-11-26)22(30)19-5-3-14-34-19;1-24(2)7-12-27-17-6-5-15(23)14-16(17)19(20(22(27)30)28(31)32)25-8-10-26(11-9-25)21(29)18-4-3-13-33-18/h1-9,14-15H,10-13,16H2;3,5-7,14-15H,4,8-13H2,1-2H3;3-6,13-14H,7-12H2,1-2H3
InChIKeyUPDHJWMQSIRKPP-UHFFFAOYSA-N
XLogP10.85
TPSA285.69 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.92
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The IUPAC name of 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 161154668) is 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.
What is the SMILES notation for 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The canonical SMILES for 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2cc(Cl)ccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)ccc21.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The InChIKey is UPDHJWMQSIRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S.C23H26ClN5O5.C22H24ClN5O4S/c26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-25(2)8-4-9-28-18-7-6-16(24)15-17(18)20(21(23(28)31)29(32)33)26-10-12-27(13-11-26)22(30)19-5-3-14-34-19;1-24(2)7-12-27-17-6-5-15(23)14-16(17)19(20(22(27)30)28(31)32)25-8-10-26(11-9-25)21(29)18-4-3-13-33-18/h1-9,14-15H,10-13,16H2;3,5-7,14-15H,4,8-13H2,1-2H3;3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 1486.92 g/mol, XLogP of 10.85, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 161154668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).