methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate

C19H24BrN5O3 — CID 90283549

IUPACmethyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CC(=O)N2C[C@@H](c3nc(Br)n4ccncc34)CC[C@@H]2C1
InChIInChI=1S/C19H24BrN5O3/c1-19(2,17(27)28-3)23-10-13-5-4-12(9-25(13)15(26)11-23)16-14-8-21-6-7-24(14)18(20)22-16/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyKSGZTCQOFSTZPL-QWHCGFSZSA-N
MW450.34 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate

methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate (PubChem CID 90283549) has the molecular formula C19H24BrN5O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
PubChem CID90283549
Molecular FormulaC19H24BrN5O3
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Namemethyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CC(=O)N2C[C@@H](c3nc(Br)n4ccncc34)CC[C@@H]2C1
InChIInChI=1S/C19H24BrN5O3/c1-19(2,17(27)28-3)23-10-13-5-4-12(9-25(13)15(26)11-23)16-14-8-21-6-7-24(14)18(20)22-16/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyKSGZTCQOFSTZPL-QWHCGFSZSA-N
XLogP1.83
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate (CID 90283549) is methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1CC(=O)N2C[C@@H](c3nc(Br)n4ccncc34)CC[C@@H]2C1.
What is the InChIKey of methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
The InChIKey is KSGZTCQOFSTZPL-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H24BrN5O3/c1-19(2,17(27)28-3)23-10-13-5-4-12(9-25(13)15(26)11-23)16-14-8-21-6-7-24(14)18(20)22-16/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate?
methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate has a molecular weight of 450.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S,9aR)-7-(3-bromoimidazo[1,5-a]pyrazin-1-yl)-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 90283549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).