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

C21H24N2O3 — CID 166719002

IUPACmethyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H24N2O3/c1-15(24)22-13-16-7-9-17(10-8-16)14-23-12-11-18-5-3-4-6-19(18)20(23)21(25)26-2/h3-10,20H,11-14H2,1-2H3,(H,22,24)
InChIKeyFGSOSPGYTKXSGS-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.60
Rot. Bonds5

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

methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 166719002) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID166719002
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H24N2O3/c1-15(24)22-13-16-7-9-17(10-8-16)14-23-12-11-18-5-3-4-6-19(18)20(23)21(25)26-2/h3-10,20H,11-14H2,1-2H3,(H,22,24)
InChIKeyFGSOSPGYTKXSGS-UHFFFAOYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 120901350
methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166706609
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166298155
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
methyl 4-[(1R)-2-benzyl-3,4-dihydro-1H-isoquinolin-1-yl]but-3-ynoate
CID 134948857
N-[(4-methoxyphenyl)methyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901305
N-cyclohexyl-N-(4-methylbenzoyl)-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 132575511
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 166719002) is methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2ccccc2CCN1Cc1ccc(CNC(C)=O)cc1.
What is the InChIKey of methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is FGSOSPGYTKXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(24)22-13-16-7-9-17(10-8-16)14-23-12-11-18-5-3-4-6-19(18)20(23)21(25)26-2/h3-10,20H,11-14H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 166719002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).