[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

C20H26N4O2 — CID 124942181

IUPAC[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C20H26N4O2/c1-22-10-12-23(13-11-22)14-20(26)8-9-24(15-20)19(25)18-7-6-16-4-2-3-5-17(16)21-18/h2-7,26H,8-15H2,1H3/t20-/m0/s1
InChIKeyASWWJWNIUFSNPO-FQEVSTJZSA-N
MW354.45 g/mol
LogP1.06
Rot. Bonds3

About [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 124942181) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
PubChem CID124942181
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C20H26N4O2/c1-22-10-12-23(13-11-22)14-20(26)8-9-24(15-20)19(25)18-7-6-16-4-2-3-5-17(16)21-18/h2-7,26H,8-15H2,1H3/t20-/m0/s1
InChIKeyASWWJWNIUFSNPO-FQEVSTJZSA-N
XLogP1.06
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone with MolForge

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Related Compounds

[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 127248073
[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 125008823
2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124985934
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
[(5R)-1-methyl-1,9-diazaspiro[4.5]decan-9-yl]-quinolin-2-ylmethanone
CID 97393407
[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 122336357
[2-(dimethylamino)pyrimidin-5-yl]-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124976429
[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245261
[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 124954418
(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)-quinolin-2-ylmethanone
CID 118743671
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (CID 124942181) is [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is ASWWJWNIUFSNPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-10-12-23(13-11-22)14-20(26)8-9-24(15-20)19(25)18-7-6-16-4-2-3-5-17(16)21-18/h2-7,26H,8-15H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 354.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 124942181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).