2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H28N4O — CID 135942423

About 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942423) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942423
• Molecular Formula: C26H28N4O
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.23
• IUPAC Name: 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(-c3ccccc3)[nH]c3ccccc13)CC2
• InChI: InChI=1S/C26H28N4O/c1-26(2,3)25-28-22-13-14-30(16-20(22)24(31)29-25)15-19-18-11-7-8-12-21(18)27-23(19)17-9-5-4-6-10-17/h4-12,27H,13-16H2,1-3H3,(H,28,29,31)
• InChIKey: PDZXHDUWCJXHOB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 64.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942423) is 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(-c3ccccc3)[nH]c3ccccc13)CC2.

What is the InChIKey of 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is PDZXHDUWCJXHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-26(2,3)25-28-22-13-14-30(16-20(22)24(31)29-25)15-19-18-11-7-8-12-21(18)27-23(19)17-9-5-4-6-10-17/h4-12,27H,13-16H2,1-3H3,(H,28,29,31).

What are the key properties of 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).