trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate

C17H23BrN4O2 — CID 121455768

IUPACtrans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CCC[C@H](c2nc(Br)c3c(N)nccn23)C1
InChIInChI=1S/C17H23BrN4O2/c1-10(2)17(16(23)24-3)6-4-5-11(9-17)15-21-13(18)12-14(19)20-7-8-22(12)15/h7-8,10-11H,4-6,9H2,1-3H3,(H2,19,20)/t11-,17+/m0/s1
InChIKeyIDJJGJXYYSFCHT-APPDUMDISA-N
MW395.30 g/mol
LogP3.55
Rot. Bonds3

About trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate

trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 121455768) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate
PubChem CID121455768
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Nametrans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CCC[C@H](c2nc(Br)c3c(N)nccn23)C1
InChIInChI=1S/C17H23BrN4O2/c1-10(2)17(16(23)24-3)6-4-5-11(9-17)15-21-13(18)12-14(19)20-7-8-22(12)15/h7-8,10-11H,4-6,9H2,1-3H3,(H2,19,20)/t11-,17+/m0/s1
InChIKeyIDJJGJXYYSFCHT-APPDUMDISA-N
XLogP3.55
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-methylcyclohexane-1-carboxylic acid
CID 121455273
trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate
CID 121455522
1-bromo-3-cyclopentylimidazo[1,5-a]pyrazin-8-amine
CID 71222909
[(1S,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)cyclohexyl]carbamic acid
CID 71223385
1-bromo-3-(2,2-dimethyloxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 157102374
1-bromo-3-(4-methoxycyclohexyl)imidazo[1,5-a]pyrazin-8-amine
CID 71223259
benzyl N-[(1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)cyclohexyl]carbamate
CID 123809376
benzyl 3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)azetidine-1-carboxylate
CID 138678996
cis-propan-2-yl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1,3-dimethylcyclopentane-1-carboxylate
CID 121455661
(7R,9aR)-7-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 90283466
(9aR)-7-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 138600859
6-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
CID 161414845

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate (CID 121455768) is trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate is COC(=O)[C@]1(C(C)C)CCC[C@H](c2nc(Br)c3c(N)nccn23)C1.
What is the InChIKey of trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is IDJJGJXYYSFCHT-APPDUMDISA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-10(2)17(16(23)24-3)6-4-5-11(9-17)15-21-13(18)12-14(19)20-7-8-22(12)15/h7-8,10-11H,4-6,9H2,1-3H3,(H2,19,20)/t11-,17+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate?
trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 121455768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).