5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H23N5O2 — CID 95920692

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920692) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 95920692
• Molecular Formula: C23H23N5O2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.19
• IUPAC Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: COc1cccc(Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c1
• InChI: InChI=1S/C23H23N5O2/c1-16-12-21-25-27(14-17-6-5-9-20(13-17)30-2)23(29)28(21)22(24-16)26-11-10-18-7-3-4-8-19(18)15-26/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: GMOJYPJSYYLSCL-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 64.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920692) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cccc(Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c1.

What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is GMOJYPJSYYLSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-12-21-25-27(14-17-6-5-9-20(13-17)30-2)23(29)28(21)22(24-16)26-11-10-18-7-3-4-8-19(18)15-26/h3-9,12-13H,10-11,14-15H2,1-2H3.

What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 401.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methoxyphenyl)methyl]-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).