5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile

C30H38N8O — CID 155192400

About 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile

5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 155192400) has the molecular formula C30H38N8O and a molecular weight of 527.70 g/mol. Its IUPAC name is 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
• PubChem CID: 155192400
• Molecular Formula: C30H38N8O
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.32
• IUPAC Name: 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
• SMILES: [2H]c1ccc2c(N3C[C@@H]4CN(c5ccc(CCN6C[C@H](OC)[C@@H](N)C6)cn5)CCN4[C@H](C)C3)ccc(C#N)c2n1
• InChI: InChI=1S/C30H38N8O/c1-21-16-37(27-7-6-23(14-31)30-25(27)4-3-10-33-30)18-24-17-36(12-13-38(21)24)29-8-5-22(15-34-29)9-11-35-19-26(32)28(20-35)39-2/h3-8,10,15,21,24,26,28H,9,11-13,16-20,32H2,1-2H3/t21-,24+,26+,28+/m1/s1/i10D
• InChIKey: MQXAERKIYACAPH-PLPBVYOWSA-N
• XLogP: 2.10
• TPSA: 97.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?

The IUPAC name of 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (CID 155192400) is 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile.

What is the SMILES notation for 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?

The canonical SMILES for 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@@H]4CN(c5ccc(CCN6C[C@H](OC)[C@@H](N)C6)cn5)CCN4[C@H](C)C3)ccc(C#N)c2n1.

What is the InChIKey of 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?

The InChIKey is MQXAERKIYACAPH-PLPBVYOWSA-N. The full InChI is InChI=1S/C30H38N8O/c1-21-16-37(27-7-6-23(14-31)30-25(27)4-3-10-33-30)18-24-17-36(12-13-38(21)24)29-8-5-22(15-34-29)9-11-35-19-26(32)28(20-35)39-2/h3-8,10,15,21,24,26,28H,9,11-13,16-20,32H2,1-2H3/t21-,24+,26+,28+/m1/s1/i10D.

What are the key properties of 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?

5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile has a molecular weight of 527.70 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R,9aR)-8-[5-[2-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]ethyl]-2-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile is sourced from PubChem (CID 155192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).