3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

C19H24N4O3 — CID 100899625

IUPAC3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCN4CCN(C)C(=O)[C@H]4C3)c2c1
InChIInChI=1S/C19H24N4O3/c1-12-3-4-15-13(9-12)14(17(20-15)19(25)26)10-22-6-8-23-7-5-21(2)18(24)16(23)11-22/h3-4,9,16,20H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyAOXZVQIBUWFEDT-MRXNPFEDSA-N
MW356.43 g/mol
LogP1.13
Rot. Bonds3

About 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 100899625) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
PubChem CID100899625
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCN4CCN(C)C(=O)[C@H]4C3)c2c1
InChIInChI=1S/C19H24N4O3/c1-12-3-4-15-13(9-12)14(17(20-15)19(25)26)10-22-6-8-23-7-5-21(2)18(24)16(23)11-22/h3-4,9,16,20H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyAOXZVQIBUWFEDT-MRXNPFEDSA-N
XLogP1.13
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 154886061
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
2-[(5,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 72940848
3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 54676438
8-methyl-2-(4-oxo-1H-quinoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974576
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
2,6-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 730803
6-methyl-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-quinolin-4-one
CID 730822
3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 125001634
3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 56740708
2-(3-amino-6-methyl-2-oxo-1H-quinolin-4-yl)acetic acid
CID 115038738

Frequently Asked Questions

What is the IUPAC name of 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (CID 100899625) is 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CN3CCN4CCN(C)C(=O)[C@H]4C3)c2c1.
What is the InChIKey of 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is AOXZVQIBUWFEDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-3-4-15-13(9-12)14(17(20-15)19(25)26)10-22-6-8-23-7-5-21(2)18(24)16(23)11-22/h3-4,9,16,20H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 100899625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).