[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

C21H28N4O2 — CID 72864038

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H28N4O2/c1-23-8-10-24(11-9-23)12-17-13-25(14-18(17)15-26)21(27)20-7-6-16-4-2-3-5-19(16)22-20/h2-7,17-18,26H,8-15H2,1H3/t17-,18-/m1/s1
InChIKeyIXSAQTBHUBQFSF-QZTJIDSGSA-N
MW368.48 g/mol
LogP1.16
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 72864038) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
PubChem CID72864038
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H28N4O2/c1-23-8-10-24(11-9-23)12-17-13-25(14-18(17)15-26)21(27)20-7-6-16-4-2-3-5-19(16)22-20/h2-7,17-18,26H,8-15H2,1H3/t17-,18-/m1/s1
InChIKeyIXSAQTBHUBQFSF-QZTJIDSGSA-N
XLogP1.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone with MolForge

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Related Compounds

3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 110203319
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 124942181
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 72937446
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanone
CID 156607178
[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 122336357
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (CID 72864038) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is CN1CCN(C[C@@H]2CN(C(=O)c3ccc4ccccc4n3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is IXSAQTBHUBQFSF-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-8-10-24(11-9-23)12-17-13-25(14-18(17)15-26)21(27)20-7-6-16-4-2-3-5-19(16)22-20/h2-7,17-18,26H,8-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 368.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 72864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).