5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one

C72H78Br3N15O9 — CID 160767743

IUPAC5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one
SMILESCOc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1
InChIInChI=1S/3C24H26BrN5O3/c3*1-32-15-5-3-13(19(9-15)33-2)11-27-22-20-21(25)28-23(29(20)8-7-26-22)14-4-6-18-16-10-17(16)24(31)30(18)12-14/h3*3,5,7-9,14,16-18H,4,6,10-12H2,1-2H3,(H,26,27)
InChIKeyRYXCWQDSTVOTBD-UHFFFAOYSA-N
MW1537.22 g/mol
LogP11.54
Rot. Bonds18

About 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one

5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one (PubChem CID 160767743) has the molecular formula C72H78Br3N15O9 and a molecular weight of 1537.22 g/mol. Its IUPAC name is 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one.

Molecular Properties

Compound Name5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one
PubChem CID160767743
Molecular FormulaC72H78Br3N15O9
Molecular Weight1537.22 g/mol
Exact Mass1533.37
IUPAC Name5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one
SMILESCOc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1
InChIInChI=1S/3C24H26BrN5O3/c3*1-32-15-5-3-13(19(9-15)33-2)11-27-22-20-21(25)28-23(29(20)8-7-26-22)14-4-6-18-16-10-17(16)24(31)30(18)12-14/h3*3,5,7-9,14,16-18H,4,6,10-12H2,1-2H3,(H,26,27)
InChIKeyRYXCWQDSTVOTBD-UHFFFAOYSA-N
XLogP11.54
TPSA242.97 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.22
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one?
The IUPAC name of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one (CID 160767743) is 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one.
What is the SMILES notation for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one?
The canonical SMILES for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one is COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.COc1ccc(CNc2nccn3c(C4CCC5C6CC6C(=O)N5C4)nc(Br)c23)c(OC)c1.
What is the InChIKey of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one?
The InChIKey is RYXCWQDSTVOTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H26BrN5O3/c3*1-32-15-5-3-13(19(9-15)33-2)11-27-22-20-21(25)28-23(29(20)8-7-26-22)14-4-6-18-16-10-17(16)24(31)30(18)12-14/h3*3,5,7-9,14,16-18H,4,6,10-12H2,1-2H3,(H,26,27).
What are the key properties of 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one?
5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one has a molecular weight of 1537.22 g/mol, XLogP of 11.54, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-1,1a,4,5,6,7,7a,7b-octahydrocyclopropa[a]indolizin-2-one is sourced from PubChem (CID 160767743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).