2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C30H28N4O3 — CID 26359525

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 26359525) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 26359525
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
• SMILES: Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1
• InChI: InChI=1S/C30H28N4O3/c1-20-3-2-4-23(17-20)25-19-32-29(22-7-11-31-12-8-22)33-28(25)21-9-13-34(14-10-21)30(35)24-5-6-26-27(18-24)37-16-15-36-26/h2-8,11-12,17-19,21H,9-10,13-16H2,1H3
• InChIKey: DTAGSWSDHFSPCU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 26359525) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The InChIKey is DTAGSWSDHFSPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-20-3-2-4-23(17-20)25-19-32-29(22-7-11-31-12-8-22)33-28(25)21-9-13-34(14-10-21)30(35)24-5-6-26-27(18-24)37-16-15-36-26/h2-8,11-12,17-19,21H,9-10,13-16H2,1H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 492.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 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-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 26359525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).