ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate

C26H29N3O3 — CID 53020946

IUPACethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(C(=O)N3CCC(C)CC3)nc3ccc(C)cc23)c1
InChIInChI=1S/C26H29N3O3/c1-4-32-26(31)19-6-5-7-20(15-19)27-23-16-24(25(30)29-12-10-17(2)11-13-29)28-22-9-8-18(3)14-21(22)23/h5-9,14-17H,4,10-13H2,1-3H3,(H,27,28)
InChIKeyXNBRFLDZBSBNLJ-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.34
Rot. Bonds5

About ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate

ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate (PubChem CID 53020946) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate
PubChem CID53020946
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cc(C(=O)N3CCC(C)CC3)nc3ccc(C)cc23)c1
InChIInChI=1S/C26H29N3O3/c1-4-32-26(31)19-6-5-7-20(15-19)27-23-16-24(25(30)29-12-10-17(2)11-13-29)28-22-9-8-18(3)14-21(22)23/h5-9,14-17H,4,10-13H2,1-3H3,(H,27,28)
InChIKeyXNBRFLDZBSBNLJ-UHFFFAOYSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-methoxy-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate
CID 53002745
1-[4-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]phenyl]ethanone
CID 53113743
(4-methylpiperidin-1-yl)-[6-methyl-4-(3,4,5-trimethoxyanilino)quinolin-2-yl]methanone
CID 53113742
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
ethyl 4-(3-acetylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2917853
methyl 3-[(2,6-dimethylquinolin-4-yl)amino]benzoate;hydrochloride
CID 2789796
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
[4-(3,4-difluoroanilino)-6,7-dimethoxyquinolin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 53002782
methyl 4-(3-methoxyanilino)-6-methylquinoline-2-carboxylate
CID 53113257
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
[6-(3-methylanilino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113392
[4-(2,5-difluoroanilino)quinolin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 53020925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate (CID 53020946) is ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2cc(C(=O)N3CCC(C)CC3)nc3ccc(C)cc23)c1.
What is the InChIKey of ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate?
The InChIKey is XNBRFLDZBSBNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-32-26(31)19-6-5-7-20(15-19)27-23-16-24(25(30)29-12-10-17(2)11-13-29)28-22-9-8-18(3)14-21(22)23/h5-9,14-17H,4,10-13H2,1-3H3,(H,27,28).
What are the key properties of ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate?
ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-methyl-2-(4-methylpiperidine-1-carbonyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 53020946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).