benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C32H29N7O3 — CID 71222818

IUPACbenzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESNc1nccn2c(C3CC4CCC3N4C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C32H29N7O3/c33-29-28-27(21-9-11-22(12-10-21)31(40)36-26-8-4-5-15-34-26)37-30(38(28)17-16-35-29)24-18-23-13-14-25(24)39(23)32(41)42-19-20-6-2-1-3-7-20/h1-12,15-17,23-25H,13-14,18-19H2,(H2,33,35)(H,34,36,40)
InChIKeyPMJXPEQGKMIZHB-UHFFFAOYSA-N
MW559.63 g/mol
LogP5.28
Rot. Bonds6

About benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 71222818) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID71222818
Molecular FormulaC32H29N7O3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Namebenzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESNc1nccn2c(C3CC4CCC3N4C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C32H29N7O3/c33-29-28-27(21-9-11-22(12-10-21)31(40)36-26-8-4-5-15-34-26)37-30(38(28)17-16-35-29)24-18-23-13-14-25(24)39(23)32(41)42-19-20-6-2-1-3-7-20/h1-12,15-17,23-25H,13-14,18-19H2,(H2,33,35)(H,34,36,40)
InChIKeyPMJXPEQGKMIZHB-UHFFFAOYSA-N
XLogP5.28
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 71222818) is benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is Nc1nccn2c(C3CC4CCC3N4C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is PMJXPEQGKMIZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c33-29-28-27(21-9-11-22(12-10-21)31(40)36-26-8-4-5-15-34-26)37-30(38(28)17-16-35-29)24-18-23-13-14-25(24)39(23)32(41)42-19-20-6-2-1-3-7-20/h1-12,15-17,23-25H,13-14,18-19H2,(H2,33,35)(H,34,36,40).
What are the key properties of benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 71222818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).