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

C22H26N2O3 — CID 118940227

IUPACmethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2
InChIInChI=1S/C22H26N2O3/c1-15(23-16(2)25)18-6-4-17(5-7-18)13-24-11-10-19-12-20(22(26)27-3)8-9-21(19)14-24/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyQEUWJQXZXZICOI-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds5

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

methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 118940227) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID118940227
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2
InChIInChI=1S/C22H26N2O3/c1-15(23-16(2)25)18-6-4-17(5-7-18)13-24-11-10-19-12-20(22(26)27-3)8-9-21(19)14-24/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyQEUWJQXZXZICOI-UHFFFAOYSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 118940227) is methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(Cc1ccc(C(C)NC(C)=O)cc1)C2.
What is the InChIKey of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is QEUWJQXZXZICOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(23-16(2)25)18-6-4-17(5-7-18)13-24-11-10-19-12-20(22(26)27-3)8-9-21(19)14-24/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-acetamidoethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 118940227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).