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

C32H35N5O2 — CID 121464674

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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(C2CCC2)c1
InChIInChI=1S/C32H35N5O2/c1-32(39,25-7-3-6-22(18-25)20-4-2-5-20)24-11-8-21(9-12-24)28-29-30(33)34-16-17-36(29)31(35-28)23-10-13-26-14-15-27(38)37(26)19-23/h3,6-9,11-12,16-18,20,23,26,39H,2,4-5,10,13-15,19H2,1H3,(H2,33,34)/t23-,26+,32-/m1/s1
InChIKeyJAEZWXQXEFQUNK-JWVYXPPISA-N
MW521.67 g/mol
LogP5.37
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464674) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464674
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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(C2CCC2)c1
InChIInChI=1S/C32H35N5O2/c1-32(39,25-7-3-6-22(18-25)20-4-2-5-20)24-11-8-21(9-12-24)28-29-30(33)34-16-17-36(29)31(35-28)23-10-13-26-14-15-27(38)37(26)19-23/h3,6-9,11-12,16-18,20,23,26,39H,2,4-5,10,13-15,19H2,1H3,(H2,33,34)/t23-,26+,32-/m1/s1
InChIKeyJAEZWXQXEFQUNK-JWVYXPPISA-N
XLogP5.37
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464674) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-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(C2CCC2)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is JAEZWXQXEFQUNK-JWVYXPPISA-N. The full InChI is InChI=1S/C32H35N5O2/c1-32(39,25-7-3-6-22(18-25)20-4-2-5-20)24-11-8-21(9-12-24)28-29-30(33)34-16-17-36(29)31(35-28)23-10-13-26-14-15-27(38)37(26)19-23/h3,6-9,11-12,16-18,20,23,26,39H,2,4-5,10,13-15,19H2,1H3,(H2,33,34)/t23-,26+,32-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-cyclobutylphenyl)-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-[(1R)-1-(3-cyclobutylphenyl)-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 521.67 g/mol, XLogP of 5.37, 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-(3-cyclobutylphenyl)-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 121464674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).