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

C21H24N4O3 — CID 92571842

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92571842) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92571842
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)N1CCc2nc([C@H]3CCNC3)ncc2C1
• InChI: InChI=1S/C21H24N4O3/c26-20(10-14-1-2-18-19(9-14)28-8-7-27-18)25-6-4-17-16(13-25)12-23-21(24-17)15-3-5-22-11-15/h1-2,9,12,15,22H,3-8,10-11,13H2/t15-/m0/s1
• InChIKey: MYDQFHNMBAOQJP-HNNXBMFYSA-N
• XLogP: 1.45
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92571842) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCc2nc([C@H]3CCNC3)ncc2C1.

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

The InChIKey is MYDQFHNMBAOQJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(10-14-1-2-18-19(9-14)28-8-7-27-18)25-6-4-17-16(13-25)12-23-21(24-17)15-3-5-22-11-15/h1-2,9,12,15,22H,3-8,10-11,13H2/t15-/m0/s1.

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92571842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).