(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C29H31N5O — CID 145112652

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCc1cccc([C@@H](C)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N5O/c1-18-4-3-5-22(16-18)19(2)20-6-8-21(9-7-20)26-27-28(30)31-14-15-33(27)29(32-26)23-10-11-24-12-13-25(35)34(24)17-23/h3-9,14-16,19,23-24H,10-13,17H2,1-2H3,(H2,30,31)/t19-,23+,24-/m0/s1
InChIKeyKTOPNXVERHJEKB-IEXUWNMDSA-N
MW465.60 g/mol
LogP5.31
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 145112652) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID145112652
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCc1cccc([C@@H](C)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N5O/c1-18-4-3-5-22(16-18)19(2)20-6-8-21(9-7-20)26-27-28(30)31-14-15-33(27)29(32-26)23-10-11-24-12-13-25(35)34(24)17-23/h3-9,14-16,19,23-24H,10-13,17H2,1-2H3,(H2,30,31)/t19-,23+,24-/m0/s1
InChIKeyKTOPNXVERHJEKB-IEXUWNMDSA-N
XLogP5.31
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,8aS)-6-[1-(4-acetylphenyl)-8-aminoimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456555
4-[8-amino-3-[(6S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296326
4-[8-amino-3-[(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296327
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-ethylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464625
(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145112707
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-(3-phenylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477018
(6R,8aS)-6-[8-amino-1-[4-[2,2-difluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121466785
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456568
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456542
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-cyclopropyloxyphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464666
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464762
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 123412966

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 145112652) is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is Cc1cccc([C@@H](C)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is KTOPNXVERHJEKB-IEXUWNMDSA-N. The full InChI is InChI=1S/C29H31N5O/c1-18-4-3-5-22(16-18)19(2)20-6-8-21(9-7-20)26-27-28(30)31-14-15-33(27)29(32-26)23-10-11-24-12-13-25(35)34(24)17-23/h3-9,14-16,19,23-24H,10-13,17H2,1-2H3,(H2,30,31)/t19-,23+,24-/m0/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 465.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 145112652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).