[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C20H27ClN4O — CID 70714788

IUPAC[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(c3ccc4cc(Cl)ccc4n3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H27ClN4O/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)20-5-2-15-10-18(21)3-4-19(15)22-20/h2-5,10,16-17,26H,6-9,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyXPOTWHSJGMDYOR-IAGOWNOFSA-N
MW374.92 g/mol
LogP2.18
Rot. Bonds4

About [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70714788) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70714788
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(c3ccc4cc(Cl)ccc4n3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H27ClN4O/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)20-5-2-15-10-18(21)3-4-19(15)22-20/h2-5,10,16-17,26H,6-9,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyXPOTWHSJGMDYOR-IAGOWNOFSA-N
XLogP2.18
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[(3R,4R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70727514
1-[(3R,4S)-1-(6-chloroquinolin-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698620
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
4-(6-chloroquinolin-2-yl)-2-(trifluoromethyl)morpholine
CID 56877497
6-chloro-2-[3-[(4-chloropyrazol-1-yl)methyl]azetidin-1-yl]quinoline
CID 154581218
[(3R,4R)-1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 70777333
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
[(3R,4R)-1-[3-(dimethylamino)pyrazin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72838441
[1-(6-chloroquinolin-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354844
6-chloro-2-(4-propan-2-ylpiperazin-1-yl)quinoline;hydrochloride
CID 68859336
[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
6-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinoline
CID 163351362

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 70714788) is [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCN(C[C@@H]2CN(c3ccc4cc(Cl)ccc4n3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is XPOTWHSJGMDYOR-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-23-6-8-24(9-7-23)11-16-12-25(13-17(16)14-26)20-5-2-15-10-18(21)3-4-19(15)22-20/h2-5,10,16-17,26H,6-9,11-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 374.92 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(6-chloroquinolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70714788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).