ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate

C24H27N3O3S — CID 55916411

IUPACethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C(=O)c3ccc(C)s3)CC2)nc2ccccc2c1C
InChIInChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(3)18-7-5-6-8-19(18)25-20(22)15-26-11-13-27(14-12-26)23(28)21-10-9-16(2)31-21/h5-10H,4,11-15H2,1-3H3
InChIKeyAHEZQGDXMKEYJA-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.05
Rot. Bonds5

About ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate (PubChem CID 55916411) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
PubChem CID55916411
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Nameethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C(=O)c3ccc(C)s3)CC2)nc2ccccc2c1C
InChIInChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(3)18-7-5-6-8-19(18)25-20(22)15-26-11-13-27(14-12-26)23(28)21-10-9-16(2)31-21/h5-10H,4,11-15H2,1-3H3
InChIKeyAHEZQGDXMKEYJA-UHFFFAOYSA-N
XLogP4.05
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
ethyl 4-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 18191638
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
CID 9364415
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 60526988
ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate
CID 96538207
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
methyl 2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8540042
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate (CID 55916411) is ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate is CCOC(=O)c1c(CN2CCN(C(=O)c3ccc(C)s3)CC2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
The InChIKey is AHEZQGDXMKEYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(3)18-7-5-6-8-19(18)25-20(22)15-26-11-13-27(14-12-26)23(28)21-10-9-16(2)31-21/h5-10H,4,11-15H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 55916411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).