methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

C22H26N2O4 — CID 166706609

IUPACmethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccc(O)cc2CCN1Cc1ccc(C(C)NC(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-14(23-15(2)25)17-6-4-16(5-7-17)13-24-11-10-18-12-19(26)8-9-20(18)21(24)22(27)28-3/h4-9,12,14,21,26H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyQXLRSBRJKASINC-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 166706609) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID166706609
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccc(O)cc2CCN1Cc1ccc(C(C)NC(C)=O)cc1
InChIInChI=1S/C22H26N2O4/c1-14(23-15(2)25)17-6-4-16(5-7-17)13-24-11-10-18-12-19(26)8-9-20(18)21(24)22(27)28-3/h4-9,12,14,21,26H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyQXLRSBRJKASINC-UHFFFAOYSA-N
XLogP2.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940306
N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940422
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
N-[1-[4-[[6-(2,2-difluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940235
N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
methyl 2-hydroxy-7-[[4-[(2R)-5-oxohexan-2-yl]phenyl]methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 145043184
N-[1-(4-hydroxyphenyl)ethyl]acetamide;methoxymethane;pyrrolidine
CID 144603083
1-(aminomethyl)-2-benzyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 139617023
1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 166706609) is methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2ccc(O)cc2CCN1Cc1ccc(C(C)NC(C)=O)cc1.
What is the InChIKey of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is QXLRSBRJKASINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(23-15(2)25)17-6-4-16(5-7-17)13-24-11-10-18-12-19(26)8-9-20(18)21(24)22(27)28-3/h4-9,12,14,21,26H,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 166706609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).