2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

C24H24N4O3 — CID 95835106

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 95835106) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
• PubChem CID: 95835106
• Molecular Formula: C24H24N4O3
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cccc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccc4c(c3)OCCO4)n2)n1
• InChI: InChI=1S/C24H24N4O3/c1-16-5-2-8-22(25-16)27-23-9-3-6-18(26-23)19-7-4-12-28(19)24(29)17-10-11-20-21(15-17)31-14-13-30-20/h2-3,5-6,8-11,15,19H,4,7,12-14H2,1H3,(H,25,26,27)/t19-/m0/s1
• InChIKey: RCZVEGGMHOWHHJ-IBGZPJMESA-N
• XLogP: 4.28
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 95835106) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is Cc1cccc(Nc2cccc([C@@H]3CCCN3C(=O)c3ccc4c(c3)OCCO4)n2)n1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

The InChIKey is RCZVEGGMHOWHHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-5-2-8-22(25-16)27-23-9-3-6-18(26-23)19-7-4-12-28(19)24(29)17-10-11-20-21(15-17)31-14-13-30-20/h2-3,5-6,8-11,15,19H,4,7,12-14H2,1H3,(H,25,26,27)/t19-/m0/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 416.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95835106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).