(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

C31H33N5O3 — CID 121464666

IUPAC(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
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC2CC2)c1
InChIInChI=1S/C31H33N5O3/c1-31(38,22-3-2-4-25(17-22)39-24-12-13-24)21-8-5-19(6-9-21)27-28-29(32)33-15-16-35(28)30(34-27)20-7-10-23-11-14-26(37)36(23)18-20/h2-6,8-9,15-17,20,23-24,38H,7,10-14,18H2,1H3,(H2,32,33)/t20-,23+,31+/m1/s1
InChIKeySLJHLPITLDKUNL-BHPCGVAZSA-N
MW523.64 g/mol
LogP4.64
Rot. Bonds6

About (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

(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 (PubChem CID 121464666) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121464666
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name(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
SMILESC[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC2CC2)c1
InChIInChI=1S/C31H33N5O3/c1-31(38,22-3-2-4-25(17-22)39-24-12-13-24)21-8-5-19(6-9-21)27-28-29(32)33-15-16-35(28)30(34-27)20-7-10-23-11-14-26(37)36(23)18-20/h2-6,8-9,15-17,20,23-24,38H,7,10-14,18H2,1H3,(H2,32,33)/t20-,23+,31+/m1/s1
InChIKeySLJHLPITLDKUNL-BHPCGVAZSA-N
XLogP4.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-[(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-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
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylphenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464780
(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-[3-fluoro-4-[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 121464694
(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-[2-(difluoromethyl)-4-[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 134477050
(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
CID 134477028
(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
(6R,8aS)-6-[8-amino-1-[2-ethoxy-6-fluoro-4-[(1S)-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 134472029
(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]spiro[2,5,6,7,8,8a-hexahydroindolizine-1,1'-cyclopropane]-3-one
CID 121464589

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@](O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccc(OC2CC2)c1.
What is the InChIKey of (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?
The InChIKey is SLJHLPITLDKUNL-BHPCGVAZSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-31(38,22-3-2-4-25(17-22)39-24-12-13-24)21-8-5-19(6-9-21)27-28-29(32)33-15-16-35(28)30(34-27)20-7-10-23-11-14-26(37)36(23)18-20/h2-6,8-9,15-17,20,23-24,38H,7,10-14,18H2,1H3,(H2,32,33)/t20-,23+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 523.64 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121464666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).