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

C17H23BrN4O2 — CID 121455522

IUPACtrans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CC[C@@](C)(c2nc(Br)c3c(N)nccn23)C1
InChIInChI=1S/C17H23BrN4O2/c1-10(2)17(15(23)24-4)6-5-16(3,9-17)14-21-12(18)11-13(19)20-7-8-22(11)14/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20)/t16-,17-/m1/s1
InChIKeyYKFAAZWHSOKGIO-IAGOWNOFSA-N
MW395.30 g/mol
LogP3.33
Rot. Bonds3

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

trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 121455522) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate
PubChem CID121455522
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Nametrans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)CC[C@@](C)(c2nc(Br)c3c(N)nccn23)C1
InChIInChI=1S/C17H23BrN4O2/c1-10(2)17(15(23)24-4)6-5-16(3,9-17)14-21-12(18)11-13(19)20-7-8-22(11)14/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20)/t16-,17-/m1/s1
InChIKeyYKFAAZWHSOKGIO-IAGOWNOFSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of 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) is trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate is COC(=O)[C@]1(C(C)C)CC[C@@](C)(c2nc(Br)c3c(N)nccn23)C1.
What is the InChIKey of trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is YKFAAZWHSOKGIO-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-10(2)17(15(23)24-4)6-5-16(3,9-17)14-21-12(18)11-13(19)20-7-8-22(11)14/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20)/t16-,17-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate?
trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-3-methyl-1-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 121455522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).