5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile

C31H38N8 — CID 155192100

IUPAC5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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(CCc5ccc(N6CC7(CN(C)C7)C6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C31H38N8/c1-23-16-37(28-7-6-25(14-32)30-27(28)4-3-10-33-30)18-26-17-36(12-13-39(23)26)11-9-24-5-8-29(34-15-24)38-21-31(22-38)19-35(2)20-31/h3-8,10,15,23,26H,9,11-13,16-22H2,1-2H3/t23-,26+/m1/s1/i10D
InChIKeyIXGXBSCZQFFAKB-HTGJIUOASA-N
MW523.71 g/mol
LogP2.69
Rot. Bonds5

About 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile

5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 155192100) has the molecular formula C31H38N8 and a molecular weight of 523.71 g/mol. Its IUPAC name is 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
PubChem CID155192100
Molecular FormulaC31H38N8
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Name5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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(CCc5ccc(N6CC7(CN(C)C7)C6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C31H38N8/c1-23-16-37(28-7-6-25(14-32)30-27(28)4-3-10-33-30)18-26-17-36(12-13-39(23)26)11-9-24-5-8-29(34-15-24)38-21-31(22-38)19-35(2)20-31/h3-8,10,15,23,26H,9,11-13,16-22H2,1-2H3/t23-,26+/m1/s1/i10D
InChIKeyIXGXBSCZQFFAKB-HTGJIUOASA-N
XLogP2.69
TPSA65.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (CID 155192100) is 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-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(CCc5ccc(N6CC7(CN(C)C7)C6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
The InChIKey is IXGXBSCZQFFAKB-HTGJIUOASA-N. The full InChI is InChI=1S/C31H38N8/c1-23-16-37(28-7-6-25(14-32)30-27(28)4-3-10-33-30)18-26-17-36(12-13-39(23)26)11-9-24-5-8-29(34-15-24)38-21-31(22-38)19-35(2)20-31/h3-8,10,15,23,26H,9,11-13,16-22H2,1-2H3/t23-,26+/m1/s1/i10D.
What are the key properties of 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile has a molecular weight of 523.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-4-methyl-8-[2-[6-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile is sourced from PubChem (CID 155192100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).