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

C27H28N6O2 — CID 121464740

IUPAC(6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccnc1
InChIInChI=1S/C27H28N6O2/c1-27(35,20-3-2-12-29-15-20)19-7-4-17(5-8-19)23-24-25(28)30-13-14-32(24)26(31-23)18-6-9-21-10-11-22(34)33(21)16-18/h2-5,7-8,12-15,18,21,35H,6,9-11,16H2,1H3,(H2,28,30)/t18-,21+,27?/m1/s1
InChIKeyNSWFMVQHIQPFRD-OIRVDEMJSA-N
MW468.56 g/mol
LogP3.50
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)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-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464740) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)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-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464740
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccnc1
InChIInChI=1S/C27H28N6O2/c1-27(35,20-3-2-12-29-15-20)19-7-4-17(5-8-19)23-24-25(28)30-13-14-32(24)26(31-23)18-6-9-21-10-11-22(34)33(21)16-18/h2-5,7-8,12-15,18,21,35H,6,9-11,16H2,1H3,(H2,28,30)/t18-,21+,27?/m1/s1
InChIKeyNSWFMVQHIQPFRD-OIRVDEMJSA-N
XLogP3.50
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)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-(1-hydroxy-1-pyridin-3-ylethyl)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-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464740) is (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)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-pyridin-3-ylethyl)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-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(O)(c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1)c1cccnc1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is NSWFMVQHIQPFRD-OIRVDEMJSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-27(35,20-3-2-12-29-15-20)19-7-4-17(5-8-19)23-24-25(28)30-13-14-32(24)26(31-23)18-6-9-21-10-11-22(34)33(21)16-18/h2-5,7-8,12-15,18,21,35H,6,9-11,16H2,1H3,(H2,28,30)/t18-,21+,27?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-(1-hydroxy-1-pyridin-3-ylethyl)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-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 468.56 g/mol, XLogP of 3.50, 4 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-(1-hydroxy-1-pyridin-3-ylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 121464740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).