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

C32H37N5O2 — CID 121464686

IUPAC(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C32H37N5O2/c1-31(2,3)23-6-5-7-24(18-23)32(4,39)22-11-8-20(9-12-22)27-28-29(33)34-16-17-36(28)30(35-27)21-10-13-25-14-15-26(38)37(25)19-21/h5-9,11-12,16-18,21,25,39H,10,13-15,19H2,1-4H3,(H2,33,34)/t21-,25+,32-/m1/s1
InChIKeyQTZDEWNUIJQSNC-QDFWLLCMSA-N
MW523.68 g/mol
LogP5.40
Rot. Bonds4

About (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-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-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 121464686) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-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-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID121464686
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name(6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)c1cccc([C@](C)(O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C32H37N5O2/c1-31(2,3)23-6-5-7-24(18-23)32(4,39)22-11-8-20(9-12-22)27-28-29(33)34-16-17-36(28)30(35-27)21-10-13-25-14-15-26(38)37(25)19-21/h5-9,11-12,16-18,21,25,39H,10,13-15,19H2,1-4H3,(H2,33,34)/t21-,25+,32-/m1/s1
InChIKeyQTZDEWNUIJQSNC-QDFWLLCMSA-N
XLogP5.40
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 121464686) is (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)c1cccc([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-(3-tert-butylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is QTZDEWNUIJQSNC-QDFWLLCMSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-31(2,3)23-6-5-7-24(18-23)32(4,39)22-11-8-20(9-12-22)27-28-29(33)34-16-17-36(28)30(35-27)21-10-13-25-14-15-26(38)37(25)19-21/h5-9,11-12,16-18,21,25,39H,10,13-15,19H2,1-4H3,(H2,33,34)/t21-,25+,32-/m1/s1.
What are the key properties of (6R,8aS)-6-[8-amino-1-[4-[(1R)-1-(3-tert-butylphenyl)-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-tert-butylphenyl)-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 523.68 g/mol, XLogP of 5.40, 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-(3-tert-butylphenyl)-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 121464686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).