ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate

C17H21N3O2 — CID 11266542

IUPACethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15-12(2)16(20-10-8-18-9-11-20)19-14-7-5-4-6-13(14)15/h4-7,18H,3,8-11H2,1-2H3
InChIKeyDAWLNTRBKOHYSO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.13
Rot. Bonds3

About ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate

ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate (PubChem CID 11266542) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate
PubChem CID11266542
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15-12(2)16(20-10-8-18-9-11-20)19-14-7-5-4-6-13(14)15/h4-7,18H,3,8-11H2,1-2H3
InChIKeyDAWLNTRBKOHYSO-UHFFFAOYSA-N
XLogP2.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
2-(Morpholin-4-yl)quinoline-4-carboxylic acid
CID 230788
2-Substituted indole-3-carboxylate, 27f
CID 44158012
2-Substituted indole-3-carboxylate, 27h
CID 44158013
2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11197326
3-Ethyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11209620
2-(4-Methyl-piperazin-1-yl)-3-propyl-quinoline-4-carboxylic acid ethyl ester
CID 11221525
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carboxylic acid ethyl ester
CID 11381434
[2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinolin-3-yl]-acetic acid ethyl ester
CID 11794706
(1-Butylpiperidin-4-yl)methyl 2-cyclopropylquinoline-4-carboxylate
CID 145988201
Benzoic acid 4-(4-phenylamino-quinazolin-2-ylamino)-cyclohexyl ester
CID 44271638

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate?
The IUPAC name of ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate (CID 11266542) is ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate is CCOC(=O)c1c(C)c(N2CCNCC2)nc2ccccc12.
What is the InChIKey of ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate?
The InChIKey is DAWLNTRBKOHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-22-17(21)15-12(2)16(20-10-8-18-9-11-20)19-14-7-5-4-6-13(14)15/h4-7,18H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate?
ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-piperazin-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 11266542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).