[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C20H31N3O2 — CID 72922431

IUPAC[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-19(2)14-23(15-20(19,3)25)18(24)17-7-5-16(6-8-17)13-22-11-9-21(4)10-12-22/h5-8,25H,9-15H2,1-4H3/t20-/m0/s1
InChIKeyAQRAJAICACMXAM-FQEVSTJZSA-N
MW345.49 g/mol
LogP1.67
Rot. Bonds3

About [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 72922431) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID72922431
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-19(2)14-23(15-20(19,3)25)18(24)17-7-5-16(6-8-17)13-22-11-9-21(4)10-12-22/h5-8,25H,9-15H2,1-4H3/t20-/m0/s1
InChIKeyAQRAJAICACMXAM-FQEVSTJZSA-N
XLogP1.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
CID 72901420
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 90653096
[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 166263178
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 97128497
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
CID 120659961
[4-(1-aminoethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-(3-phenyl-2,5-dihydropyrrol-1-yl)methanone
CID 136521683
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 72922431) is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is CN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc2)CC1.
What is the InChIKey of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is AQRAJAICACMXAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-19(2)14-23(15-20(19,3)25)18(24)17-7-5-16(6-8-17)13-22-11-9-21(4)10-12-22/h5-8,25H,9-15H2,1-4H3/t20-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 345.49 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 72922431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).