5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

C29H36N8O — CID 155708074

About 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (PubChem CID 155708074) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
• PubChem CID: 155708074
• Molecular Formula: C29H36N8O
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.30
• IUPAC Name: 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
• SMILES: CC1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC2CN(CCc3ccc(N4CCC(N)C4)nc3)CCN12
• InChI: InChI=1S/C29H36N8O/c1-20-16-36(26-5-3-22(14-30)29-25(26)4-7-28(38)33-29)19-24-18-34(12-13-37(20)24)10-8-21-2-6-27(32-15-21)35-11-9-23(31)17-35/h2-7,15,20,23-24H,8-13,16-19,31H2,1H3,(H,33,38)
• InChIKey: WTAIZZXABOAHAZ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?

The IUPAC name of 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (CID 155708074) is 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.

What is the SMILES notation for 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?

The canonical SMILES for 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is CC1CN(c2ccc(C#N)c3[nH]c(=O)ccc23)CC2CN(CCc3ccc(N4CCC(N)C4)nc3)CCN12.

What is the InChIKey of 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?

The InChIKey is WTAIZZXABOAHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-20-16-36(26-5-3-22(14-30)29-25(26)4-7-28(38)33-29)19-24-18-34(12-13-37(20)24)10-8-21-2-6-27(32-15-21)35-11-9-23(31)17-35/h2-7,15,20,23-24H,8-13,16-19,31H2,1H3,(H,33,38).

What are the key properties of 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?

5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile has a molecular weight of 512.66 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is sourced from PubChem (CID 155708074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).