1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone

C21H31N5O2 — CID 110241574

About 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone

1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone (PubChem CID 110241574) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone
• PubChem CID: 110241574
• Molecular Formula: C21H31N5O2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.25
• IUPAC Name: 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone
• SMILES: CC(=O)N1CCc2nc(C3CCN(C(=O)CN4CCCCCC4)C3)ncc2C1
• InChI: InChI=1S/C21H31N5O2/c1-16(27)25-11-7-19-18(14-25)12-22-21(23-19)17-6-10-26(13-17)20(28)15-24-8-4-2-3-5-9-24/h12,17H,2-11,13-15H2,1H3
• InChIKey: ZWBDJOVBRBXHDX-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone?

The IUPAC name of 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone (CID 110241574) is 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone.

What is the SMILES notation for 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone?

The canonical SMILES for 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone is CC(=O)N1CCc2nc(C3CCN(C(=O)CN4CCCCCC4)C3)ncc2C1.

What is the InChIKey of 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone?

The InChIKey is ZWBDJOVBRBXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16(27)25-11-7-19-18(14-25)12-22-21(23-19)17-6-10-26(13-17)20(28)15-24-8-4-2-3-5-9-24/h12,17H,2-11,13-15H2,1H3.

What are the key properties of 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone?

1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone has a molecular weight of 385.51 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone is sourced from PubChem (CID 110241574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).