methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H25NO3 — CID 11741658

IUPACmethyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(C)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-18-10-9-15-21-17-27(23(16-22(18)21)26(29)30-2)25(28)24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,23-24H,16-17H2,1-2H3
InChIKeyTZLYIIRICXRTOF-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 11741658) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID11741658
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(C)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-18-10-9-15-21-17-27(23(16-22(18)21)26(29)30-2)25(28)24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,23-24H,16-17H2,1-2H3
InChIKeyTZLYIIRICXRTOF-UHFFFAOYSA-N
XLogP4.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 11741658) is methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(C)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is TZLYIIRICXRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-10-9-15-21-17-27(23(16-22(18)21)26(29)30-2)25(28)24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,23-24H,16-17H2,1-2H3.
What are the key properties of methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-diphenylacetyl)-5-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11741658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).