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

C22H28N6 — CID 164578649

IUPAC5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@@H]4C[C@H](N5CCNCC5)CN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C22H28N6/c1-16-13-27(21-5-4-17(12-23)22-20(21)3-2-6-25-22)14-19-11-18(15-28(16)19)26-9-7-24-8-10-26/h2-6,16,18-19,24H,7-11,13-15H2,1H3/t16-,18+,19+/m1/s1/i6D
InChIKeyIPFQGZAHUBGWOL-WBTZECKBSA-N
MW377.51 g/mol
LogP1.66
Rot. Bonds2

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

5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 164578649) has the molecular formula C22H28N6 and a molecular weight of 377.51 g/mol. Its IUPAC name is 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
PubChem CID164578649
Molecular FormulaC22H28N6
Molecular Weight377.51 g/mol
Exact Mass377.24
IUPAC Name5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
SMILES[2H]c1ccc2c(N3C[C@@H]4C[C@H](N5CCNCC5)CN4[C@H](C)C3)ccc(C#N)c2n1
InChIInChI=1S/C22H28N6/c1-16-13-27(21-5-4-17(12-23)22-20(21)3-2-6-25-22)14-19-11-18(15-28(16)19)26-9-7-24-8-10-26/h2-6,16,18-19,24H,7-11,13-15H2,1H3/t16-,18+,19+/m1/s1/i6D
InChIKeyIPFQGZAHUBGWOL-WBTZECKBSA-N
XLogP1.66
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[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,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile (CID 164578649) is 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@@H]4C[C@H](N5CCNCC5)CN4[C@H](C)C3)ccc(C#N)c2n1.
What is the InChIKey of 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
The InChIKey is IPFQGZAHUBGWOL-WBTZECKBSA-N. The full InChI is InChI=1S/C22H28N6/c1-16-13-27(21-5-4-17(12-23)22-20(21)3-2-6-25-22)14-19-11-18(15-28(16)19)26-9-7-24-8-10-26/h2-6,16,18-19,24H,7-11,13-15H2,1H3/t16-,18+,19+/m1/s1/i6D.
What are the key properties of 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile?
5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile has a molecular weight of 377.51 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7S,8aS)-4-methyl-7-piperazin-1-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile is sourced from PubChem (CID 164578649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).