tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate

C32H43ClN4O4 — CID 118031221

IUPACtert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(Cl)c1CC1CCCCC1
InChIInChI=1S/C32H43ClN4O4/c1-31(2,3)41-30(38)37-15-13-22(14-16-37)32(39,27-19-34-20-36(27)4)23-11-12-26-24(18-23)28(33)25(29(35-26)40-5)17-21-9-7-6-8-10-21/h11-12,18-22,39H,6-10,13-17H2,1-5H3
InChIKeyMLIISARQELJSTG-UHFFFAOYSA-N
MW583.17 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 118031221) has the molecular formula C32H43ClN4O4 and a molecular weight of 583.17 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
PubChem CID118031221
Molecular FormulaC32H43ClN4O4
Molecular Weight583.17 g/mol
Exact Mass582.30
IUPAC Nametert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(Cl)c1CC1CCCCC1
InChIInChI=1S/C32H43ClN4O4/c1-31(2,3)41-30(38)37-15-13-22(14-16-37)32(39,27-19-34-20-36(27)4)23-11-12-26-24(18-23)28(33)25(29(35-26)40-5)17-21-9-7-6-8-10-21/h11-12,18-22,39H,6-10,13-17H2,1-5H3
InChIKeyMLIISARQELJSTG-UHFFFAOYSA-N
XLogP6.64
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
CID 118022889
tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
CID 137481821
tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate
CID 118022487
1-[4-[(4-chloro-3-cyclohexyl-2-methoxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
CID 158340444
1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
CID 118022472
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-methylcyclobutane-1-carboxamide;tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]azetidine-1-carboxylate
CID 157110510
1-[4-[(S)-[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone
CID 138805787
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118022713
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118021913
(R)-[4-chloro-3-(cyclopropylmethoxy)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 138805765
3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine
CID 138637093
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-4-pyridinyl)-(3-methyltriazol-4-yl)methanol;1-[4-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol
CID 159542938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate (CID 118031221) is tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate is COc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(Cl)c1CC1CCCCC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is MLIISARQELJSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN4O4/c1-31(2,3)41-30(38)37-15-13-22(14-16-37)32(39,27-19-34-20-36(27)4)23-11-12-26-24(18-23)28(33)25(29(35-26)40-5)17-21-9-7-6-8-10-21/h11-12,18-22,39H,6-10,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 583.17 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118031221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).