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

C31H31N7O2 — CID 121464606

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]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(-n2ccnc2)c1
InChIInChI=1S/C31H31N7O2/c1-31(40,23-3-2-4-25(17-23)36-15-13-33-19-36)22-8-5-20(6-9-22)27-28-29(32)34-14-16-37(28)30(35-27)21-7-10-24-11-12-26(39)38(24)18-21/h2-6,8-9,13-17,19,21,24,40H,7,10-12,18H2,1H3,(H2,32,34)/t21-,24+,31+/m1/s1
InChIKeyOUYKOKCBXQFZJY-HKNHFSNESA-N
MW533.64 g/mol
LogP4.29
Rot. Bonds5

About (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464606) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464606
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]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(-n2ccnc2)c1
InChIInChI=1S/C31H31N7O2/c1-31(40,23-3-2-4-25(17-23)36-15-13-33-19-36)22-8-5-20(6-9-22)27-28-29(32)34-14-16-37(28)30(35-27)21-7-10-24-11-12-26(39)38(24)18-21/h2-6,8-9,13-17,19,21,24,40H,7,10-12,18H2,1H3,(H2,32,34)/t21-,24+,31+/m1/s1
InChIKeyOUYKOKCBXQFZJY-HKNHFSNESA-N
XLogP4.29
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464606) is (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]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(-n2ccnc2)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-ylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is OUYKOKCBXQFZJY-HKNHFSNESA-N. The full InChI is InChI=1S/C31H31N7O2/c1-31(40,23-3-2-4-25(17-23)36-15-13-33-19-36)22-8-5-20(6-9-22)27-28-29(32)34-14-16-37(28)30(35-27)21-7-10-24-11-12-26(39)38(24)18-21/h2-6,8-9,13-17,19,21,24,40H,7,10-12,18H2,1H3,(H2,32,34)/t21-,24+,31+/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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-[(1S)-1-hydroxy-1-(3-imidazol-1-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 533.64 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-1-[4-[(1S)-1-hydroxy-1-(3-imidazol-1-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 121464606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).