(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

C20H26N4O2 — CID 95729785

IUPAC(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(Cc3ccc(N(C)C)nc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C20H26N4O2/c1-15-20(25)24(17-6-8-18(26-4)9-7-17)12-11-23(15)14-16-5-10-19(21-13-16)22(2)3/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1
InChIKeyXVBNKPQZBYNUIM-HNNXBMFYSA-N
MW354.45 g/mol
LogP2.39
Rot. Bonds5

About (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 95729785) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
PubChem CID95729785
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(N2CCN(Cc3ccc(N(C)C)nc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C20H26N4O2/c1-15-20(25)24(17-6-8-18(26-4)9-7-17)12-11-23(15)14-16-5-10-19(21-13-16)22(2)3/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1
InChIKeyXVBNKPQZBYNUIM-HNNXBMFYSA-N
XLogP2.39
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 56900389
(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321187
(3S)-1-(3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321115
4-[(4-methoxyphenyl)methyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 24716569
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768
1-(4-methoxyphenyl)-3-methyl-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-2-one
CID 70764690
1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 24716577
(3R)-1-(2-methoxy-5-methylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93292204
5-[[2-(3-methoxyphenyl)azetidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 77087919
methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42847260
4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820
4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
CID 46035819

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one (CID 95729785) is (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one is COc1ccc(N2CCN(Cc3ccc(N(C)C)nc3)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is XVBNKPQZBYNUIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-20(25)24(17-6-8-18(26-4)9-7-17)12-11-23(15)14-16-5-10-19(21-13-16)22(2)3/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one?
(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 95729785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).