(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C24H39N3O4 — CID 9127748

IUPAC(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN([C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(OC)c1OC
InChIInChI=1S/C24H39N3O4/c1-17-13-18(2)15-27(14-17)24(28)19(3)26-11-9-25(10-12-26)16-20-7-8-21(29-4)23(31-6)22(20)30-5/h7-8,17-19H,9-16H2,1-6H3/t17-,18-,19+/m0/s1
InChIKeyZTTFUSZJGZYOBM-GBESFXJTSA-N
MW433.59 g/mol
LogP2.72
Rot. Bonds7

About (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 9127748) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID9127748
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN([C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(OC)c1OC
InChIInChI=1S/C24H39N3O4/c1-17-13-18(2)15-27(14-17)24(28)19(3)26-11-9-25(10-12-26)16-20-7-8-21(29-4)23(31-6)22(20)30-5/h7-8,17-19H,9-16H2,1-6H3/t17-,18-,19+/m0/s1
InChIKeyZTTFUSZJGZYOBM-GBESFXJTSA-N
XLogP2.72
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 9127916
1-[(2S)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 9127914
methyl N-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]carbamate
CID 9127899
(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127707
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127696
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
CID 9069747
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
1-(2,6-dimethylmorpholin-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 51199757

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 9127748) is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN([C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(OC)c1OC.
What is the InChIKey of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZTTFUSZJGZYOBM-GBESFXJTSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-17-13-18(2)15-27(14-17)24(28)19(3)26-11-9-25(10-12-26)16-20-7-8-21(29-4)23(31-6)22(20)30-5/h7-8,17-19H,9-16H2,1-6H3/t17-,18-,19+/m0/s1.
What are the key properties of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 433.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9127748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).