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

C28H29N5O2 — CID 121456537

IUPAC(6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccccc1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1
InChIInChI=1S/C28H29N5O2/c1-28(35,20-5-3-2-4-6-20)21-10-7-18(8-11-21)24-25-26(29)30-15-16-32(25)27(31-24)19-9-12-22-13-14-23(34)33(22)17-19/h2-8,10-11,15-16,19,22,35H,9,12-14,17H2,1H3,(H2,29,30)/t19-,22+,28?/m1/s1
InChIKeyPLJDQQKPNVRPNG-DMECFNKFSA-N
MW467.57 g/mol
LogP4.10
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456537) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456537
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccccc1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1
InChIInChI=1S/C28H29N5O2/c1-28(35,20-5-3-2-4-6-20)21-10-7-18(8-11-21)24-25-26(29)30-15-16-32(25)27(31-24)19-9-12-22-13-14-23(34)33(22)17-19/h2-8,10-11,15-16,19,22,35H,9,12-14,17H2,1H3,(H2,29,30)/t19-,22+,28?/m1/s1
InChIKeyPLJDQQKPNVRPNG-DMECFNKFSA-N
XLogP4.10
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456537) is (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1ccccc1)c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is PLJDQQKPNVRPNG-DMECFNKFSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-28(35,20-5-3-2-4-6-20)21-10-7-18(8-11-21)24-25-26(29)30-15-16-32(25)27(31-24)19-9-12-22-13-14-23(34)33(22)17-19/h2-8,10-11,15-16,19,22,35H,9,12-14,17H2,1H3,(H2,29,30)/t19-,22+,28?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)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-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 467.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121456537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).