tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate

C30H32N6O3 — CID 122655907

IUPACtert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc5c(c4)CC(=O)N5)c(Cc4ccccc4)nc23)CC1
InChIInChI=1S/C30H32N6O3/c1-30(2,3)39-29(38)35-15-13-34(14-16-35)27-28-33-24(17-20-7-5-4-6-8-20)26(36(28)12-11-31-27)21-9-10-23-22(18-21)19-25(37)32-23/h4-12,18H,13-17,19H2,1-3H3,(H,32,37)
InChIKeySVRDGRCHPVQNJF-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate (PubChem CID 122655907) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
PubChem CID122655907
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Nametert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc5c(c4)CC(=O)N5)c(Cc4ccccc4)nc23)CC1
InChIInChI=1S/C30H32N6O3/c1-30(2,3)39-29(38)35-15-13-34(14-16-35)27-28-33-24(17-20-7-5-4-6-8-20)26(36(28)12-11-31-27)21-9-10-23-22(18-21)19-25(37)32-23/h4-12,18H,13-17,19H2,1-3H3,(H,32,37)
InChIKeySVRDGRCHPVQNJF-UHFFFAOYSA-N
XLogP4.54
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate (CID 122655907) is tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccn3c(-c4ccc5c(c4)CC(=O)N5)c(Cc4ccccc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
The InChIKey is SVRDGRCHPVQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-30(2,3)39-29(38)35-15-13-34(14-16-35)27-28-33-24(17-20-7-5-4-6-8-20)26(36(28)12-11-31-27)21-9-10-23-22(18-21)19-25(37)32-23/h4-12,18H,13-17,19H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-benzyl-3-(2-oxo-1,3-dihydroindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122655907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).