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

C21H23N3O3 — CID 166224088

IUPAC6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCc4cc(C)ccc4C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O3/c1-13-4-5-15-11-24(7-6-14(15)8-13)12-20-22-17-10-19(27-3)18(26-2)9-16(17)21(25)23-20/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,23,25)
InChIKeyYUGJUBSQGXOZPV-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.81
Rot. Bonds4

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

6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one (PubChem CID 166224088) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one
PubChem CID166224088
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCc4cc(C)ccc4C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O3/c1-13-4-5-15-11-24(7-6-14(15)8-13)12-20-22-17-10-19(27-3)18(26-2)9-16(17)21(25)23-20/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,23,25)
InChIKeyYUGJUBSQGXOZPV-UHFFFAOYSA-N
XLogP2.81
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one (CID 166224088) is 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one is COc1cc2nc(CN3CCc4cc(C)ccc4C3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is YUGJUBSQGXOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-4-5-15-11-24(7-6-14(15)8-13)12-20-22-17-10-19(27-3)18(26-2)9-16(17)21(25)23-20/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,23,25).
What are the key properties of 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 365.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 166224088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).