4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide

C30H27N7O2 — CID 77107655

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc5ccccc5cn4)cc3)c12
InChIInChI=1S/C30H27N7O2/c31-28-27-26(35-29(36(27)14-13-32-28)22-9-10-23-11-12-25(38)37(23)17-22)18-5-7-19(8-6-18)30(39)34-24-15-20-3-1-2-4-21(20)16-33-24/h1-8,13-16,22-23H,9-12,17H2,(H2,31,32)(H,33,34,39)/t22-,23+/m1/s1
InChIKeyPSCLFLZFONSYNH-PKTZIBPZSA-N
MW517.59 g/mol
LogP4.65
Rot. Bonds4

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide (PubChem CID 77107655) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide
PubChem CID77107655
Molecular FormulaC30H27N7O2
Molecular Weight517.59 g/mol
Exact Mass517.22
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc5ccccc5cn4)cc3)c12
InChIInChI=1S/C30H27N7O2/c31-28-27-26(35-29(36(27)14-13-32-28)22-9-10-23-11-12-25(38)37(23)17-22)18-5-7-19(8-6-18)30(39)34-24-15-20-3-1-2-4-21(20)16-33-24/h1-8,13-16,22-23H,9-12,17H2,(H2,31,32)(H,33,34,39)/t22-,23+/m1/s1
InChIKeyPSCLFLZFONSYNH-PKTZIBPZSA-N
XLogP4.65
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide (CID 77107655) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc5ccccc5cn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide?
The InChIKey is PSCLFLZFONSYNH-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H27N7O2/c31-28-27-26(35-29(36(27)14-13-32-28)22-9-10-23-11-12-25(38)37(23)17-22)18-5-7-19(8-6-18)30(39)34-24-15-20-3-1-2-4-21(20)16-33-24/h1-8,13-16,22-23H,9-12,17H2,(H2,31,32)(H,33,34,39)/t22-,23+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide has a molecular weight of 517.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-isoquinolin-3-ylbenzamide is sourced from PubChem (CID 77107655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).