3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol

C30H33ClN2O2 — CID 122576081

IUPAC3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol
SMILESCCOc1nc2ccc(Cl)cc2cc1C(c1ccccc1)C(O)(CCNC)CCc1ccccc1
InChIInChI=1S/C30H33ClN2O2/c1-3-35-29-26(21-24-20-25(31)14-15-27(24)33-29)28(23-12-8-5-9-13-23)30(34,18-19-32-2)17-16-22-10-6-4-7-11-22/h4-15,20-21,28,32,34H,3,16-19H2,1-2H3
InChIKeyOUOQCAQDUANRTO-UHFFFAOYSA-N
MW489.06 g/mol
LogP6.39
Rot. Bonds11

About 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol

3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol (PubChem CID 122576081) has the molecular formula C30H33ClN2O2 and a molecular weight of 489.06 g/mol. Its IUPAC name is 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol.

Molecular Properties

Compound Name3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol
PubChem CID122576081
Molecular FormulaC30H33ClN2O2
Molecular Weight489.06 g/mol
Exact Mass488.22
IUPAC Name3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol
SMILESCCOc1nc2ccc(Cl)cc2cc1C(c1ccccc1)C(O)(CCNC)CCc1ccccc1
InChIInChI=1S/C30H33ClN2O2/c1-3-35-29-26(21-24-20-25(31)14-15-27(24)33-29)28(23-12-8-5-9-13-23)30(34,18-19-32-2)17-16-22-10-6-4-7-11-22/h4-15,20-21,28,32,34H,3,16-19H2,1-2H3
InChIKeyOUOQCAQDUANRTO-UHFFFAOYSA-N
XLogP6.39
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3,4-diphenylbutyl]-trimethylazanium;[6-(6-bromo-2-methoxyquinolin-3-yl)-5-hydroxy-5,6-diphenylhexyl]-trimethylazanium;bis([4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium);[3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-hydroxy-5-phenylpentyl]-trimethylazanium;pentaiodide
CID 157497015
(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 58853324
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate
CID 102043208
6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79526366
3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal
CID 118671989
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132708529
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100626355

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol?
The IUPAC name of 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol (CID 122576081) is 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol.
What is the SMILES notation for 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol?
The canonical SMILES for 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol is CCOc1nc2ccc(Cl)cc2cc1C(c1ccccc1)C(O)(CCNC)CCc1ccccc1.
What is the InChIKey of 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol?
The InChIKey is OUOQCAQDUANRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O2/c1-3-35-29-26(21-24-20-25(31)14-15-27(24)33-29)28(23-12-8-5-9-13-23)30(34,18-19-32-2)17-16-22-10-6-4-7-11-22/h4-15,20-21,28,32,34H,3,16-19H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol?
3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol has a molecular weight of 489.06 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol is sourced from PubChem (CID 122576081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).