[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C30H40N4O3 — CID 46880682

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 46880682) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 46880682
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccccn3)CC2)C1
• InChI: InChI=1S/C30H40N4O3/c1-22(16-23-9-10-27-28(17-23)37-21-36-27)18-32-19-24-6-2-3-7-25(24)26(20-32)30(35)34-14-12-33(13-15-34)29-8-4-5-11-31-29/h4-5,8-11,17,22,24-26H,2-3,6-7,12-16,18-21H2,1H3
• InChIKey: JYRKGTLBBJHVGA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 46880682) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccccn3)CC2)C1.

What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The InChIKey is JYRKGTLBBJHVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-22(16-23-9-10-27-28(17-23)37-21-36-27)18-32-19-24-6-2-3-7-25(24)26(20-32)30(35)34-14-12-33(13-15-34)29-8-4-5-11-31-29/h4-5,8-11,17,22,24-26H,2-3,6-7,12-16,18-21H2,1H3.

What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 504.68 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46880682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).