3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one

C30H31N3O4 — CID 3254231

About 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 3254231) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
• PubChem CID: 3254231
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1ccc(C(=O)N2Cc3ccccc3C2)c(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1
• InChI: InChI=1S/C30H31N3O4/c1-20-6-9-25(30(35)33-17-23-4-2-3-5-24(23)18-33)29(31-20)22-12-14-32(15-13-22)28(34)11-8-21-7-10-26-27(16-21)37-19-36-26/h2-7,9-10,16,22H,8,11-15,17-19H2,1H3
• InChIKey: IWJCWMZOBIVXOJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 3254231) is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1ccc(C(=O)N2Cc3ccccc3C2)c(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)n1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one?

The InChIKey is IWJCWMZOBIVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-6-9-25(30(35)33-17-23-4-2-3-5-24(23)18-33)29(31-20)22-12-14-32(15-13-22)28(34)11-8-21-7-10-26-27(16-21)37-19-36-26/h2-7,9-10,16,22H,8,11-15,17-19H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 497.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 3254231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).