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

C22H22N4O3 — CID 110241590

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

1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 110241590) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 110241590
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(C3CCN(C(=O)c4cc5ccccc5o4)C3)ncc2C1
• InChI: InChI=1S/C22H22N4O3/c1-14(27)25-9-7-18-17(13-25)11-23-21(24-18)16-6-8-26(12-16)22(28)20-10-15-4-2-3-5-19(15)29-20/h2-5,10-11,16H,6-9,12-13H2,1H3
• InChIKey: QJITWVNCDQVKRA-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 110241590) is 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(C3CCN(C(=O)c4cc5ccccc5o4)C3)ncc2C1.

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

The InChIKey is QJITWVNCDQVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(27)25-9-7-18-17(13-25)11-23-21(24-18)16-6-8-26(12-16)22(28)20-10-15-4-2-3-5-19(15)29-20/h2-5,10-11,16H,6-9,12-13H2,1H3.

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

1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 110241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).