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

C31H35N5O2 — CID 121464755

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C31H35N5O2/c1-19(2)21-5-4-6-24(17-21)31(3,38)23-10-7-20(8-11-23)27-28-29(32)33-15-16-35(28)30(34-27)22-9-12-25-13-14-26(37)36(25)18-22/h4-8,10-11,15-17,19,22,25,38H,9,12-14,18H2,1-3H3,(H2,32,33)/t22-,25+,31-/m1/s1
InChIKeyBWFKUEPUMFDCKZ-UFXKUQOESA-N
MW509.65 g/mol
LogP5.23
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464755) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464755
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C31H35N5O2/c1-19(2)21-5-4-6-24(17-21)31(3,38)23-10-7-20(8-11-23)27-28-29(32)33-15-16-35(28)30(34-27)22-9-12-25-13-14-26(37)36(25)18-22/h4-8,10-11,15-17,19,22,25,38H,9,12-14,18H2,1-3H3,(H2,32,33)/t22-,25+,31-/m1/s1
InChIKeyBWFKUEPUMFDCKZ-UFXKUQOESA-N
XLogP5.23
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]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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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464755) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)c1cccc([C@](C)(O)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is BWFKUEPUMFDCKZ-UFXKUQOESA-N. The full InChI is InChI=1S/C31H35N5O2/c1-19(2)21-5-4-6-24(17-21)31(3,38)23-10-7-20(8-11-23)27-28-29(32)33-15-16-35(28)30(34-27)22-9-12-25-13-14-26(37)36(25)18-22/h4-8,10-11,15-17,19,22,25,38H,9,12-14,18H2,1-3H3,(H2,32,33)/t22-,25+,31-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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 509.65 g/mol, XLogP of 5.23, 5 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-[(1R)-1-hydroxy-1-(3-propan-2-ylphenyl)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 121464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).