6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C31H39N5O3 — CID 46880734

About 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 46880734) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 46880734
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1
• InChI: InChI=1S/C31H39N5O3/c1-22(14-23-6-8-28-29(15-23)39-21-38-28)18-34-19-25-4-2-3-5-26(25)27(20-34)31(37)36-12-10-35(11-13-36)30-9-7-24(16-32)17-33-30/h6-9,15,17,22,25-27H,2-5,10-14,18-21H2,1H3
• InChIKey: OIRXCLYWWFWKSY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 81.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 46880734) is 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1.

What is the InChIKey of 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OIRXCLYWWFWKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-22(14-23-6-8-28-29(15-23)39-21-38-28)18-34-19-25-4-2-3-5-26(25)27(20-34)31(37)36-12-10-35(11-13-36)30-9-7-24(16-32)17-33-30/h6-9,15,17,22,25-27H,2-5,10-14,18-21H2,1H3.

What are the key properties of 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 529.69 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46880734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).