[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate

C25H27N7O3 — CID 20767623

IUPAC[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1nccc(N2CCc3c(c(=O)n(-c4cnc5ccccc5n4)n3C)C2)n1
InChIInChI=1S/C25H27N7O3/c1-4-7-23(33)35-16(2)24-26-12-10-21(29-24)31-13-11-20-17(15-31)25(34)32(30(20)3)22-14-27-18-8-5-6-9-19(18)28-22/h5-6,8-10,12,14,16H,4,7,11,13,15H2,1-3H3/t16-/m1/s1
InChIKeyOMZVGSZZQWUUIS-MRXNPFEDSA-N
MW473.54 g/mol
LogP2.88
Rot. Bonds6

About [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate

[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate (PubChem CID 20767623) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate.

Molecular Properties

Compound Name[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate
PubChem CID20767623
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@H](C)c1nccc(N2CCc3c(c(=O)n(-c4cnc5ccccc5n4)n3C)C2)n1
InChIInChI=1S/C25H27N7O3/c1-4-7-23(33)35-16(2)24-26-12-10-21(29-24)31-13-11-20-17(15-31)25(34)32(30(20)3)22-14-27-18-8-5-6-9-19(18)28-22/h5-6,8-10,12,14,16H,4,7,11,13,15H2,1-3H3/t16-/m1/s1
InChIKeyOMZVGSZZQWUUIS-MRXNPFEDSA-N
XLogP2.88
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(4-piperazin-1-ylpyrimidin-2-yl)ethyl] butanoate
CID 15552198
4-[2-(1-butanoyloxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylic acid
CID 22328821
(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
CID 57265869
[(1R)-1-[4-[(2R)-2-methylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
CID 10870064
1-[4-[2,2-dimethyl-4-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
CID 22328798
1-[4-(3-methyl-4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]ethanol
CID 22088662
[(1R)-1-[4-[(2R,6S)-4-[4-(methoxymethyl)-6-methylpyrimidin-2-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl] butanoate
CID 10961207
2-bromo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108763902
3-propan-2-yl-1-quinoxalin-2-ylpyrrolidine-3-carboxylic acid
CID 106983124
2-(4-hydroxypiperazin-1-yl)quinoxaline
CID 46878257
methane;1-phenylethyl butanoate
CID 175131064
2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
CID 108741363

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate?
The IUPAC name of [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate (CID 20767623) is [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate.
What is the SMILES notation for [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate?
The canonical SMILES for [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate is CCCC(=O)O[C@H](C)c1nccc(N2CCc3c(c(=O)n(-c4cnc5ccccc5n4)n3C)C2)n1.
What is the InChIKey of [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate?
The InChIKey is OMZVGSZZQWUUIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-4-7-23(33)35-16(2)24-26-12-10-21(29-24)31-13-11-20-17(15-31)25(34)32(30(20)3)22-14-27-18-8-5-6-9-19(18)28-22/h5-6,8-10,12,14,16H,4,7,11,13,15H2,1-3H3/t16-/m1/s1.
What are the key properties of [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate?
[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate has a molecular weight of 473.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate is sourced from PubChem (CID 20767623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).