(6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C30H37N5O2 — CID 121456511

IUPAC(6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]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)C1CC2CCC1CC2
InChIInChI=1S/C30H37N5O2/c1-30(37,24-16-18-2-4-19(24)5-3-18)22-9-6-20(7-10-22)26-27-28(31)32-14-15-34(27)29(33-26)21-8-11-23-12-13-25(36)35(23)17-21/h6-7,9-10,14-15,18-19,21,23-24,37H,2-5,8,11-13,16-17H2,1H3,(H2,31,32)/t18?,19?,21-,23+,24?,30?/m1/s1
InChIKeyHBUGUZPBEIHZGW-ZTYWHGMRSA-N
MW499.66 g/mol
LogP4.88
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121456511) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121456511
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]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)C1CC2CCC1CC2
InChIInChI=1S/C30H37N5O2/c1-30(37,24-16-18-2-4-19(24)5-3-18)22-9-6-20(7-10-22)26-27-28(31)32-14-15-34(27)29(33-26)21-8-11-23-12-13-25(36)35(23)17-21/h6-7,9-10,14-15,18-19,21,23-24,37H,2-5,8,11-13,16-17H2,1H3,(H2,31,32)/t18?,19?,21-,23+,24?,30?/m1/s1
InChIKeyHBUGUZPBEIHZGW-ZTYWHGMRSA-N
XLogP4.88
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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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Related Compounds

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CID 121456572

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121456511) is (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]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)C1CC2CCC1CC2.
What is the InChIKey of (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is HBUGUZPBEIHZGW-ZTYWHGMRSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-30(37,24-16-18-2-4-19(24)5-3-18)22-9-6-20(7-10-22)26-27-28(31)32-14-15-34(27)29(33-26)21-8-11-23-12-13-25(36)35(23)17-21/h6-7,9-10,14-15,18-19,21,23-24,37H,2-5,8,11-13,16-17H2,1H3,(H2,31,32)/t18?,19?,21-,23+,24?,30?/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[1-(2-bicyclo[2.2.2]octanyl)-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-[1-(2-bicyclo[2.2.2]octanyl)-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 499.66 g/mol, XLogP of 4.88, 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-[1-(2-bicyclo[2.2.2]octanyl)-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 121456511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).