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

C32H29NO3 — CID 10390192

IUPACmethyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO3/c1-36-32(35)29-21-28-26(20-23-12-5-2-6-13-23)18-11-19-27(28)22-33(29)31(34)30(24-14-7-3-8-15-24)25-16-9-4-10-17-25/h2-19,29-30H,20-22H2,1H3/t29-/m1/s1
InChIKeyHBYCXPJLNWQOSJ-GDLZYMKVSA-N
MW475.59 g/mol
LogP5.54
Rot. Bonds6

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

methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 10390192) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID10390192
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Namemethyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO3/c1-36-32(35)29-21-28-26(20-23-12-5-2-6-13-23)18-11-19-27(28)22-33(29)31(34)30(24-14-7-3-8-15-24)25-16-9-4-10-17-25/h2-19,29-30H,20-22H2,1H3/t29-/m1/s1
InChIKeyHBYCXPJLNWQOSJ-GDLZYMKVSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 15230316
potassium 2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 74086341
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
(3R)-2-(2,2-diphenylacetyl)-6-(hydroxymethyl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58066068
methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121354456
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
2-(2,2-diphenylacetyl)-6-ethoxy-5-[(2-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67816772
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
disodium;(3S)-2-(2,2-diphenylacetyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate;(3S)-2-(2,2-diphenylacetyl)-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate;methanol
CID 160776955
(3S)-5-[(4-carboxyphenyl)methoxy]-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67738922
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 123787347

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 10390192) is methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HBYCXPJLNWQOSJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H29NO3/c1-36-32(35)29-21-28-26(20-23-12-5-2-6-13-23)18-11-19-27(28)22-33(29)31(34)30(24-14-7-3-8-15-24)25-16-9-4-10-17-25/h2-19,29-30H,20-22H2,1H3/t29-/m1/s1.
What are the key properties of methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10390192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).