[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid

C29H30N6O2 — CID 66737965

IUPAC[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid
SMILESNc1nccn2c(C3CCC(CN(Cc4ccccc4)C(=O)O)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H30N6O2/c30-27-26-25(24-16-22-8-4-5-9-23(22)32-24)33-28(35(26)15-14-31-27)21-12-10-20(11-13-21)18-34(29(36)37)17-19-6-2-1-3-7-19/h1-9,14-16,20-21,32H,10-13,17-18H2,(H2,30,31)(H,36,37)
InChIKeyMCQYZAQWJXGJGH-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.91
Rot. Bonds6

About [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid

[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid (PubChem CID 66737965) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid.

Molecular Properties

Compound Name[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid
PubChem CID66737965
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid
SMILESNc1nccn2c(C3CCC(CN(Cc4ccccc4)C(=O)O)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H30N6O2/c30-27-26-25(24-16-22-8-4-5-9-23(22)32-24)33-28(35(26)15-14-31-27)21-12-10-20(11-13-21)18-34(29(36)37)17-19-6-2-1-3-7-19/h1-9,14-16,20-21,32H,10-13,17-18H2,(H2,30,31)(H,36,37)
InChIKeyMCQYZAQWJXGJGH-UHFFFAOYSA-N
XLogP5.91
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid?
The IUPAC name of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid (CID 66737965) is [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid.
What is the SMILES notation for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid?
The canonical SMILES for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid is Nc1nccn2c(C3CCC(CN(Cc4ccccc4)C(=O)O)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid?
The InChIKey is MCQYZAQWJXGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c30-27-26-25(24-16-22-8-4-5-9-23(22)32-24)33-28(35(26)15-14-31-27)21-12-10-20(11-13-21)18-34(29(36)37)17-19-6-2-1-3-7-19/h1-9,14-16,20-21,32H,10-13,17-18H2,(H2,30,31)(H,36,37).
What are the key properties of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid?
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid has a molecular weight of 494.60 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid is sourced from PubChem (CID 66737965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).