methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate

C28H39N3O3 — CID 29209050

IUPACmethyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cccc(C)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C28H39N3O3/c1-22-7-6-8-23(19-22)20-29-14-13-25(24(21-29)11-12-28(32)34-3)30-15-17-31(18-16-30)26-9-4-5-10-27(26)33-2/h4-10,19,24-25H,11-18,20-21H2,1-3H3/t24-,25+/m0/s1
InChIKeySUHSBANYDJLHRS-LOSJGSFVSA-N
MW465.64 g/mol
LogP3.97
Rot. Bonds8

About methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate (PubChem CID 29209050) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
PubChem CID29209050
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Namemethyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cccc(C)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C28H39N3O3/c1-22-7-6-8-23(19-22)20-29-14-13-25(24(21-29)11-12-28(32)34-3)30-15-17-31(18-16-30)26-9-4-5-10-27(26)33-2/h4-10,19,24-25H,11-18,20-21H2,1-3H3/t24-,25+/m0/s1
InChIKeySUHSBANYDJLHRS-LOSJGSFVSA-N
XLogP3.97
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 56857665
methyl 3-[(3S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 118756072
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
CID 118754490
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
1-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 5115878

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate (CID 29209050) is methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cccc(C)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate?
The InChIKey is SUHSBANYDJLHRS-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-22-7-6-8-23(19-22)20-29-14-13-25(24(21-29)11-12-28(32)34-3)30-15-17-31(18-16-30)26-9-4-5-10-27(26)33-2/h4-10,19,24-25H,11-18,20-21H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate has a molecular weight of 465.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 29209050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).