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

C29H31N5O2 — CID 121464695

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N5O2/c1-18-4-3-5-22(16-18)29(2,36)21-9-6-19(7-10-21)25-26-27(30)31-14-15-33(26)28(32-25)20-8-11-23-12-13-24(35)34(23)17-20/h3-7,9-10,14-16,20,23,36H,8,11-13,17H2,1-2H3,(H2,30,31)/t20-,23+,29-/m1/s1
InChIKeySADFCIRZMFIHDL-YOZPAVSOSA-N
MW481.60 g/mol
LogP4.41
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-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 121464695) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464695
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N5O2/c1-18-4-3-5-22(16-18)29(2,36)21-9-6-19(7-10-21)25-26-27(30)31-14-15-33(26)28(32-25)20-8-11-23-12-13-24(35)34(23)17-20/h3-7,9-10,14-16,20,23,36H,8,11-13,17H2,1-2H3,(H2,30,31)/t20-,23+,29-/m1/s1
InChIKeySADFCIRZMFIHDL-YOZPAVSOSA-N
XLogP4.41
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-1-(3-methylphenyl)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-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-[(1R)-1-hydroxy-1-(3-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464695) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-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@](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-methylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is SADFCIRZMFIHDL-YOZPAVSOSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-18-4-3-5-22(16-18)29(2,36)21-9-6-19(7-10-21)25-26-27(30)31-14-15-33(26)28(32-25)20-8-11-23-12-13-24(35)34(23)17-20/h3-7,9-10,14-16,20,23,36H,8,11-13,17H2,1-2H3,(H2,30,31)/t20-,23+,29-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-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 481.60 g/mol, XLogP of 4.41, 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-[(1R)-1-hydroxy-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 121464695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).