2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C21H23N3O3 — CID 665891

IUPAC2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)n3cc(C)ccc3n1)CC2
InChIInChI=1S/C21H23N3O3/c1-14-4-5-20-22-17(10-21(25)24(20)11-14)13-23-7-6-15-8-18(26-2)19(27-3)9-16(15)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyWIQAKHCUGIZRNW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.58
Rot. Bonds4

About 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 665891) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID665891
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)n3cc(C)ccc3n1)CC2
InChIInChI=1S/C21H23N3O3/c1-14-4-5-20-22-17(10-21(25)24(20)11-14)13-23-7-6-15-8-18(26-2)19(27-3)9-16(15)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyWIQAKHCUGIZRNW-UHFFFAOYSA-N
XLogP2.58
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 665891) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1cc2c(cc1OC)CN(Cc1cc(=O)n3cc(C)ccc3n1)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WIQAKHCUGIZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-4-5-20-22-17(10-21(25)24(20)11-14)13-23-7-6-15-8-18(26-2)19(27-3)9-16(15)12-23/h4-5,8-11H,6-7,12-13H2,1-3H3.
What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 365.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 665891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).