(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol

C22H23ClN2O3 — CID 70762576

IUPAC(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(OC)c2nc(-c3ccc(Cl)cc3)c(CN3CC[C@H](O)C3)cc12
InChIInChI=1S/C22H23ClN2O3/c1-27-19-7-8-20(28-2)22-18(19)11-15(12-25-10-9-17(26)13-25)21(24-22)14-3-5-16(23)6-4-14/h3-8,11,17,26H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXLKJVXFLNNBHDT-KRWDZBQOSA-N
MW398.89 g/mol
LogP4.14
Rot. Bonds5

About (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 70762576) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID70762576
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(OC)c2nc(-c3ccc(Cl)cc3)c(CN3CC[C@H](O)C3)cc12
InChIInChI=1S/C22H23ClN2O3/c1-27-19-7-8-20(28-2)22-18(19)11-15(12-25-10-9-17(26)13-25)21(24-22)14-3-5-16(23)6-4-14/h3-8,11,17,26H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXLKJVXFLNNBHDT-KRWDZBQOSA-N
XLogP4.14
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol
CID 70778486
(3R)-1-[[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl]pyrrolidin-3-ol
CID 70742319
1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]piperidin-3-ol
CID 70785675
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111333934
1-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-3-ol;hydrochloride
CID 131703576
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
(3S)-1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95862955
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
1-[[4-(3-chloro-4-fluorophenyl)-3-methoxyphenyl]methyl]piperidin-4-ol
CID 66764283
1-[(2-amino-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 62941868
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol (CID 70762576) is (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol is COc1ccc(OC)c2nc(-c3ccc(Cl)cc3)c(CN3CC[C@H](O)C3)cc12.
What is the InChIKey of (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is XLKJVXFLNNBHDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-27-19-7-8-20(28-2)22-18(19)11-15(12-25-10-9-17(26)13-25)21(24-22)14-3-5-16(23)6-4-14/h3-8,11,17,26H,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 398.89 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 70762576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).