1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate

C72H82Cl2N14O13S — CID 157378746

IUPAC1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(CCN(C)C)c1=O.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C28H32Cl2N4O4.C22H25N5O5.C22H25N5O4S/c1-5-38-28(37)24-25(20-16-18(2)6-9-23(20)34(27(24)36)15-10-31(3)4)32-11-13-33(14-12-32)26(35)19-7-8-21(29)22(30)17-19;2*1-23(2)9-14-26-17-7-4-3-6-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-8-5-15-32-18/h6-9,16-17H,5,10-15H2,1-4H3;2*3-8,15H,9-14H2,1-2H3
InChIKeyBKPYGLMQHRIUSB-UHFFFAOYSA-N
MW1454.51 g/mol
LogP8.84
Rot. Bonds19

About 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate

1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 157378746) has the molecular formula C72H82Cl2N14O13S and a molecular weight of 1454.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate
PubChem CID157378746
Molecular FormulaC72H82Cl2N14O13S
Molecular Weight1454.51 g/mol
Exact Mass1452.53
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(CCN(C)C)c1=O.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C28H32Cl2N4O4.C22H25N5O5.C22H25N5O4S/c1-5-38-28(37)24-25(20-16-18(2)6-9-23(20)34(27(24)36)15-10-31(3)4)32-11-13-33(14-12-32)26(35)19-7-8-21(29)22(30)17-19;2*1-23(2)9-14-26-17-7-4-3-6-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-8-5-15-32-18/h6-9,16-17H,5,10-15H2,1-4H3;2*3-8,15H,9-14H2,1-2H3
InChIKeyBKPYGLMQHRIUSB-UHFFFAOYSA-N
XLogP8.84
TPSA272.09 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.51
LogP ≤ 58.84
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-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate (CID 157378746) is 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(CCN(C)C)c1=O.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is BKPYGLMQHRIUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4.C22H25N5O5.C22H25N5O4S/c1-5-38-28(37)24-25(20-16-18(2)6-9-23(20)34(27(24)36)15-10-31(3)4)32-11-13-33(14-12-32)26(35)19-7-8-21(29)22(30)17-19;2*1-23(2)9-14-26-17-7-4-3-6-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-8-5-15-32-18/h6-9,16-17H,5,10-15H2,1-4H3;2*3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate?
1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 1454.51 g/mol, XLogP of 8.84, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 157378746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).