methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate

C24H22N2O4 — CID 54551617

IUPACmethyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccc2c(c1)C(=O)N(Cc1ccccn1)CC2
InChIInChI=1S/C24H22N2O4/c1-29-24(28)21-8-3-2-6-18(21)16-30-20-10-9-17-11-13-26(23(27)22(17)14-20)15-19-7-4-5-12-25-19/h2-10,12,14H,11,13,15-16H2,1H3
InChIKeyZKHNCGQTCFLIBZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.65
Rot. Bonds6

About methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate

methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate (PubChem CID 54551617) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate
PubChem CID54551617
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1ccc2c(c1)C(=O)N(Cc1ccccn1)CC2
InChIInChI=1S/C24H22N2O4/c1-29-24(28)21-8-3-2-6-18(21)16-30-20-10-9-17-11-13-26(23(27)22(17)14-20)15-19-7-4-5-12-25-19/h2-10,12,14H,11,13,15-16H2,1H3
InChIKeyZKHNCGQTCFLIBZ-UHFFFAOYSA-N
XLogP3.65
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate (CID 54551617) is methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate is COC(=O)c1ccccc1COc1ccc2c(c1)C(=O)N(Cc1ccccn1)CC2.
What is the InChIKey of methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate?
The InChIKey is ZKHNCGQTCFLIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-24(28)21-8-3-2-6-18(21)16-30-20-10-9-17-11-13-26(23(27)22(17)14-20)15-19-7-4-5-12-25-19/h2-10,12,14H,11,13,15-16H2,1H3.
What are the key properties of methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate?
methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 54551617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).