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

C30H38N6O4 — CID 46880783

About [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone (PubChem CID 46880783) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 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-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
• PubChem CID: 46880783
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• 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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone
• SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4n3)CC2)C1
• InChI: InChI=1S/C30H38N6O4/c1-20(14-21-6-8-26-27(15-21)39-19-38-26)16-34-17-22-4-2-3-5-23(22)24(18-34)30(37)36-12-10-35(11-13-36)28-9-7-25-29(31-28)33-40-32-25/h6-9,15,20,22-24H,2-5,10-14,16-19H2,1H3
• InChIKey: ZRYOTPJBMKOUMB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 97.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone (CID 46880783) is [2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4n3)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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone?

The InChIKey is ZRYOTPJBMKOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-20(14-21-6-8-26-27(15-21)39-19-38-26)16-34-17-22-4-2-3-5-23(22)24(18-34)30(37)36-12-10-35(11-13-36)28-9-7-25-29(31-28)33-40-32-25/h6-9,15,20,22-24H,2-5,10-14,16-19H2,1H3.

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-([1,2,5]oxadiazolo[3,4-b]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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone has a molecular weight of 546.67 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-([1,2,5]oxadiazolo[3,4-b]pyridin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46880783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).