benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate

C31H28N6O3 — CID 71235833

IUPACbenzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
SMILESCc1nccn2c(C3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C31H28N6O3/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38)
InChIKeyISHFZRZWDSTZPZ-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.83
Rot. Bonds6

About benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate

benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 71235833) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID71235833
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Namebenzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
SMILESCc1nccn2c(C3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C31H28N6O3/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38)
InChIKeyISHFZRZWDSTZPZ-UHFFFAOYSA-N
XLogP5.83
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate (CID 71235833) is benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate is Cc1nccn2c(C3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is ISHFZRZWDSTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-21-28-27(23-12-14-24(15-13-23)30(38)34-26-11-5-6-16-33-26)35-29(37(28)19-17-32-21)25-10-7-18-36(25)31(39)40-20-22-8-3-2-4-9-22/h2-6,8-9,11-17,19,25H,7,10,18,20H2,1H3,(H,33,34,38).
What are the key properties of benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate?
benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71235833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).