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

C28H34N8 — CID 155191969

IUPAC5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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(Cc5ccc(N6CCNCC6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C28H34N8/c1-21-17-35(26-6-5-23(15-29)28-25(26)3-2-8-31-28)20-24-19-33(13-14-36(21)24)18-22-4-7-27(32-16-22)34-11-9-30-10-12-34/h2-8,16,21,24,30H,9-14,17-20H2,1H3/t21-,24+/m1/s1/i8D
InChIKeyGFDWNCXNOIXPMI-QJDIYLQUSA-N
MW483.64 g/mol
LogP2.31
Rot. Bonds4

About 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-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-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 155191969) has the molecular formula C28H34N8 and a molecular weight of 483.64 g/mol. Its IUPAC name is 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-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-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
PubChem CID155191969
Molecular FormulaC28H34N8
Molecular Weight483.64 g/mol
Exact Mass483.30
IUPAC Name5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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(Cc5ccc(N6CCNCC6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C28H34N8/c1-21-17-35(26-6-5-23(15-29)28-25(26)3-2-8-31-28)20-24-19-33(13-14-36(21)24)18-22-4-7-27(32-16-22)34-11-9-30-10-12-34/h2-8,16,21,24,30H,9-14,17-20H2,1H3/t21-,24+/m1/s1/i8D
InChIKeyGFDWNCXNOIXPMI-QJDIYLQUSA-N
XLogP2.31
TPSA74.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-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-[(6-piperazin-1-yl-3-pyridinyl)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,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (CID 155191969) is 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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(Cc5ccc(N6CCNCC6)nc5)CCN4[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
The InChIKey is GFDWNCXNOIXPMI-QJDIYLQUSA-N. The full InChI is InChI=1S/C28H34N8/c1-21-17-35(26-6-5-23(15-29)28-25(26)3-2-8-31-28)20-24-19-33(13-14-36(21)24)18-22-4-7-27(32-16-22)34-11-9-30-10-12-34/h2-8,16,21,24,30H,9-14,17-20H2,1H3/t21-,24+/m1/s1/i8D.
What are the key properties of 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)methyl]-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-[(6-piperazin-1-yl-3-pyridinyl)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 483.64 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-4-methyl-8-[(6-piperazin-1-yl-3-pyridinyl)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 155191969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).