ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane

C30H33N3O5S — CID 159752022

IUPACethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H29N3O5S.CH4/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;/h4-13,18H,3,14-17,19H2,1-2H3;1H4
InChIKeyNDTPPMXHHSCSDV-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.90
Rot. Bonds7

About ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane

ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane (PubChem CID 159752022) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
PubChem CID159752022
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C29H29N3O5S.CH4/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;/h4-13,18H,3,14-17,19H2,1-2H3;1H4
InChIKeyNDTPPMXHHSCSDV-UHFFFAOYSA-N
XLogP4.90
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane with MolForge

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Related Compounds

azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364
ethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
bromomethylbenzene;ethyl 4-chloro-2-oxo-1H-quinoline-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-quinoline-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone;tetrafluoride
CID 159885058
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 162010756
ethyl 1,6-dimethyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 160776504
ethyl (5E)-1-[(4-fluorophenyl)methyl]-6-methylidene-2-oxo-5-prop-2-enylidene-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 143011212
ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carboxylate
CID 159746864
1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane (CID 159752022) is ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane is C.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The InChIKey is NDTPPMXHHSCSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S.CH4/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;/h4-13,18H,3,14-17,19H2,1-2H3;1H4.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane has a molecular weight of 547.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane is sourced from PubChem (CID 159752022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).