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

C23H28N4O — CID 135943881

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

2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943881) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943881
• Molecular Formula: C23H28N4O
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.23
• IUPAC Name: 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: C=CCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)c2ccccc21
• InChI: InChI=1S/C23H28N4O/c1-5-11-27-14-16(17-8-6-7-9-20(17)27)13-26-12-10-19-18(15-26)21(28)25-22(24-19)23(2,3)4/h5-9,14H,1,10-13,15H2,2-4H3,(H,24,25,28)
• InChIKey: INHFZUMXNQDASQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943881) is 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C=CCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)c2ccccc21.

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

The InChIKey is INHFZUMXNQDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-5-11-27-14-16(17-8-6-7-9-20(17)27)13-26-12-10-19-18(15-26)21(28)25-22(24-19)23(2,3)4/h5-9,14H,1,10-13,15H2,2-4H3,(H,24,25,28).

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

2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 376.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(1-prop-2-enylindol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).