ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate

C23H28N4O3 — CID 133384480

IUPACethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCCC(C(O)c2nccn2C)C1
InChIInChI=1S/C23H28N4O3/c1-4-30-23(29)18-13-25-19-8-7-15(2)12-17(19)20(18)27-10-5-6-16(14-27)21(28)22-24-9-11-26(22)3/h7-9,11-13,16,21,28H,4-6,10,14H2,1-3H3
InChIKeySEWZYYRQQOOSBA-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate

ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 133384480) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID133384480
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCCC(C(O)c2nccn2C)C1
InChIInChI=1S/C23H28N4O3/c1-4-30-23(29)18-13-25-19-8-7-15(2)12-17(19)20(18)27-10-5-6-16(14-27)21(28)22-24-9-11-26(22)3/h7-9,11-13,16,21,28H,4-6,10,14H2,1-3H3
InChIKeySEWZYYRQQOOSBA-UHFFFAOYSA-N
XLogP3.40
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10291416
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-5-carboxylic acid methyl ester
CID 10625050
Ethyl 11-phenyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 45486866
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate
CID 118436753
2-[(E)-2-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-3-carboxylic acid
CID 121596883
4-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11167180
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11316515
4-[4-(5,7-Dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11374350
Ethyl 16-ethynyl-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
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Benzoic acid, 4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-dimethyl-
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate (CID 133384480) is ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1N1CCCC(C(O)c2nccn2C)C1.
What is the InChIKey of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is SEWZYYRQQOOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-30-23(29)18-13-25-19-8-7-15(2)12-17(19)20(18)27-10-5-6-16(14-27)21(28)22-24-9-11-26(22)3/h7-9,11-13,16,21,28H,4-6,10,14H2,1-3H3.
What are the key properties of ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate?
ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 133384480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).