benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate

C33H33N5O3 — CID 44539092

IUPACbenzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate
SMILESNc1nccn2c(C3CCC(CNC(=O)OCc4ccccc4)CC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C33H33N5O3/c34-31-30-29(25-15-17-28(18-16-25)41-27-9-5-2-6-10-27)37-32(38(30)20-19-35-31)26-13-11-23(12-14-26)21-36-33(39)40-22-24-7-3-1-4-8-24/h1-10,15-20,23,26H,11-14,21-22H2,(H2,34,35)(H,36,39)
InChIKeyVEYRABXLKXJYPQ-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.97
Rot. Bonds8

About benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate

benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate (PubChem CID 44539092) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate
PubChem CID44539092
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Namebenzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate
SMILESNc1nccn2c(C3CCC(CNC(=O)OCc4ccccc4)CC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C33H33N5O3/c34-31-30-29(25-15-17-28(18-16-25)41-27-9-5-2-6-10-27)37-32(38(30)20-19-35-31)26-13-11-23(12-14-26)21-36-33(39)40-22-24-7-3-1-4-8-24/h1-10,15-20,23,26H,11-14,21-22H2,(H2,34,35)(H,36,39)
InChIKeyVEYRABXLKXJYPQ-UHFFFAOYSA-N
XLogP6.97
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate (CID 44539092) is benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate is Nc1nccn2c(C3CCC(CNC(=O)OCc4ccccc4)CC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate?
The InChIKey is VEYRABXLKXJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c34-31-30-29(25-15-17-28(18-16-25)41-27-9-5-2-6-10-27)37-32(38(30)20-19-35-31)26-13-11-23(12-14-26)21-36-33(39)40-22-24-7-3-1-4-8-24/h1-10,15-20,23,26H,11-14,21-22H2,(H2,34,35)(H,36,39).
What are the key properties of benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate?
benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 44539092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).