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

C31H40N6O3 — CID 46880851

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone (PubChem CID 46880851) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone
• PubChem CID: 46880851
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• 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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone
• SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nncn34)CC2)C1
• InChI: InChI=1S/C31H40N6O3/c1-22(15-23-9-10-27-28(16-23)40-21-39-27)17-34-18-24-5-2-3-6-25(24)26(19-34)31(38)36-13-11-35(12-14-36)30-8-4-7-29-33-32-20-37(29)30/h4,7-10,16,20,22,24-26H,2-3,5-6,11-15,17-19,21H2,1H3
• InChIKey: KXDBCLMIQPHIKC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 75.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone (CID 46880851) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nncn34)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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone?

The InChIKey is KXDBCLMIQPHIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-22(15-23-9-10-27-28(16-23)40-21-39-27)17-34-18-24-5-2-3-6-25(24)26(19-34)31(38)36-13-11-35(12-14-36)30-8-4-7-29-33-32-20-37(29)30/h4,7-10,16,20,22,24-26H,2-3,5-6,11-15,17-19,21H2,1H3.

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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone has a molecular weight of 544.70 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).