methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate

C27H34F2N2O4 — CID 118754490

IUPACmethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C27H34F2N2O4/c1-33-25-13-18-9-12-31(16-20(18)14-26(25)34-2)24-10-11-30(15-19(24)7-8-27(32)35-3)17-21-22(28)5-4-6-23(21)29/h4-6,13-14,19,24H,7-12,15-17H2,1-3H3/t19-,24+/m0/s1
InChIKeyMLGVRSMGMDQNFI-YADARESESA-N
MW488.58 g/mol
LogP4.18
Rot. Bonds8

About methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate (PubChem CID 118754490) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
PubChem CID118754490
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Namemethyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C27H34F2N2O4/c1-33-25-13-18-9-12-31(16-20(18)14-26(25)34-2)24-10-11-30(15-19(24)7-8-27(32)35-3)17-21-22(28)5-4-6-23(21)29/h4-6,13-14,19,24H,7-12,15-17H2,1-3H3/t19-,24+/m0/s1
InChIKeyMLGVRSMGMDQNFI-YADARESESA-N
XLogP4.18
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26345080
3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 45191580
3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 45236954
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)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
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-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate?
The IUPAC name of 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) is methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate?
The InChIKey is MLGVRSMGMDQNFI-YADARESESA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-33-25-13-18-9-12-31(16-20(18)14-26(25)34-2)24-10-11-30(15-19(24)7-8-27(32)35-3)17-21-22(28)5-4-6-23(21)29/h4-6,13-14,19,24H,7-12,15-17H2,1-3H3/t19-,24+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate has a molecular weight of 488.58 g/mol, XLogP of 4.18, 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)-1-[(2,6-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate is sourced from PubChem (CID 118754490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).