5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

C31H36N8O2 — CID 155205990

IUPAC5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESCc1cc(C(=O)N2CC3(CN(C)C3)C2)cnc1N1CCN2C(C1)CN(c1ccc(C#N)c3[nH]c(=O)ccc13)C[C@@H]2C
InChIInChI=1S/C31H36N8O2/c1-20-10-23(30(41)38-18-31(19-38)16-35(3)17-31)12-33-29(20)36-8-9-39-21(2)13-37(15-24(39)14-36)26-6-4-22(11-32)28-25(26)5-7-27(40)34-28/h4-7,10,12,21,24H,8-9,13-19H2,1-3H3,(H,34,40)/t21-,24?/m0/s1
InChIKeyPNTGSFAWWCJUIV-XEGCMXMBSA-N
MW552.68 g/mol
LogP1.89
Rot. Bonds3

About 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile

5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (PubChem CID 155205990) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
PubChem CID155205990
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
SMILESCc1cc(C(=O)N2CC3(CN(C)C3)C2)cnc1N1CCN2C(C1)CN(c1ccc(C#N)c3[nH]c(=O)ccc13)C[C@@H]2C
InChIInChI=1S/C31H36N8O2/c1-20-10-23(30(41)38-18-31(19-38)16-35(3)17-31)12-33-29(20)36-8-9-39-21(2)13-37(15-24(39)14-36)26-6-4-22(11-32)28-25(26)5-7-27(40)34-28/h4-7,10,12,21,24H,8-9,13-19H2,1-3H3,(H,34,40)/t21-,24?/m0/s1
InChIKeyPNTGSFAWWCJUIV-XEGCMXMBSA-N
XLogP1.89
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile with MolForge

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Related Compounds

6-[2-(8-cyano-2-oxo-1H-quinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-5-methylpyridine-3-carboxylic acid;ethane
CID 155708047
5-[8-[2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155708074
6-[(4R,9aR)-2-(8-cyano-2-deuterioquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-5-methylpyridine-3-carboxylic acid
CID 155708054
5-[(4S)-4-methyl-8-(4-morpholin-2-ylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 155206227
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
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-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 155192765
6-(4-ethyl-3-methylpiperazin-1-yl)-5-methylpyridine-3-carboxylic acid
CID 80632175
5-[2-methyl-6-(trifluoromethylsulfanyloxymethyl)morpholin-4-yl]-2-oxo-1H-quinoline-8-carbonitrile
CID 146275779
tert-butyl 4-[5-methyl-6-[4-methyl-2-(1-methyl-2-oxo-1,8-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-pyridinyl]piperazine-1-carboxylate;ethane
CID 155707998

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The IUPAC name of 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile (CID 155205990) is 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is Cc1cc(C(=O)N2CC3(CN(C)C3)C2)cnc1N1CCN2C(C1)CN(c1ccc(C#N)c3[nH]c(=O)ccc13)C[C@@H]2C.
What is the InChIKey of 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
The InChIKey is PNTGSFAWWCJUIV-XEGCMXMBSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-20-10-23(30(41)38-18-31(19-38)16-35(3)17-31)12-33-29(20)36-8-9-39-21(2)13-37(15-24(39)14-36)26-6-4-22(11-32)28-25(26)5-7-27(40)34-28/h4-7,10,12,21,24H,8-9,13-19H2,1-3H3,(H,34,40)/t21-,24?/m0/s1.
What are the key properties of 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile?
5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile has a molecular weight of 552.68 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methyl-8-[3-methyl-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-oxo-1H-quinoline-8-carbonitrile is sourced from PubChem (CID 155205990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).