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

C33H31NO4 — CID 10413836

IUPACmethyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(Cc3ccc(OC)cc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO4/c1-37-28-18-16-23(17-19-28)20-26-14-9-15-27-22-34(30(21-29(26)27)33(36)38-2)32(35)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-19,30-31H,20-22H2,1-2H3
InChIKeyRANSNVVVJGRXFI-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.54
Rot. Bonds7

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

methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 10413836) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID10413836
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Namemethyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(Cc3ccc(OC)cc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO4/c1-37-28-18-16-23(17-19-28)20-26-14-9-15-27-22-34(30(21-29(26)27)33(36)38-2)32(35)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-19,30-31H,20-22H2,1-2H3
InChIKeyRANSNVVVJGRXFI-UHFFFAOYSA-N
XLogP5.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 10413836) is methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(Cc3ccc(OC)cc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RANSNVVVJGRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4/c1-37-28-18-16-23(17-19-28)20-26-14-9-15-27-22-34(30(21-29(26)27)33(36)38-2)32(35)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-19,30-31H,20-22H2,1-2H3.
What are the key properties of methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-diphenylacetyl)-5-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 10413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).