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

C29H35FN8 — CID 155205751

IUPAC5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4C[C@@H](N)[C@@H](F)C4)nc3)CCN21
InChIInChI=1S/C29H35FN8/c1-20-15-36(27-6-5-22(13-31)29-24(27)3-2-9-33-29)17-23-16-35(11-12-38(20)23)10-8-21-4-7-28(34-14-21)37-18-25(30)26(32)19-37/h2-7,9,14,20,23,25-26H,8,10-12,15-19,32H2,1H3/t20-,23+,25+,26-/m1/s1
InChIKeyNGJZLHHIJBJNNG-RTOPKKFASA-N
MW514.65 g/mol
LogP2.42
Rot. Bonds5

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

5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (PubChem CID 155205751) has the molecular formula C29H35FN8 and a molecular weight of 514.65 g/mol. Its IUPAC name is 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
PubChem CID155205751
Molecular FormulaC29H35FN8
Molecular Weight514.65 g/mol
Exact Mass514.30
IUPAC Name5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4C[C@@H](N)[C@@H](F)C4)nc3)CCN21
InChIInChI=1S/C29H35FN8/c1-20-15-36(27-6-5-22(13-31)29-24(27)3-2-9-33-29)17-23-16-35(11-12-38(20)23)10-8-21-4-7-28(34-14-21)37-18-25(30)26(32)19-37/h2-7,9,14,20,23,25-26H,8,10-12,15-19,32H2,1H3/t20-,23+,25+,26-/m1/s1
InChIKeyNGJZLHHIJBJNNG-RTOPKKFASA-N
XLogP2.42
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile (CID 155205751) is 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4C[C@@H](N)[C@@H](F)C4)nc3)CCN21.
What is the InChIKey of 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
The InChIKey is NGJZLHHIJBJNNG-RTOPKKFASA-N. The full InChI is InChI=1S/C29H35FN8/c1-20-15-36(27-6-5-22(13-31)29-24(27)3-2-9-33-29)17-23-16-35(11-12-38(20)23)10-8-21-4-7-28(34-14-21)37-18-25(30)26(32)19-37/h2-7,9,14,20,23,25-26H,8,10-12,15-19,32H2,1H3/t20-,23+,25+,26-/m1/s1.
What are the key properties of 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile?
5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile has a molecular weight of 514.65 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 155205751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).