6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H18N4O4S — CID 135862541

About 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862541) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862541
• Molecular Formula: C18H18N4O4S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.10
• IUPAC Name: 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccc3cccc(O)c3n1)CC2
• InChI: InChI=1S/C18H18N4O4S/c1-27(25,26)18-20-14-7-8-22(10-13(14)17(24)21-18)9-12-6-5-11-3-2-4-15(23)16(11)19-12/h2-6,23H,7-10H2,1H3,(H,20,21,24)
• InChIKey: VBRFWMKFHADNJD-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862541) is 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccc3cccc(O)c3n1)CC2.

What is the InChIKey of 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is VBRFWMKFHADNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-27(25,26)18-20-14-7-8-22(10-13(14)17(24)21-18)9-12-6-5-11-3-2-4-15(23)16(11)19-12/h2-6,23H,7-10H2,1H3,(H,20,21,24).

What are the key properties of 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 386.43 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).