4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid

C22H22ClN5O2 — CID 59133106

IUPAC4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C22H22ClN5O2/c1-22(21(29)30)7-5-12(6-8-22)20-27-17(18-19(24)25-9-10-28(18)20)15-11-13-3-2-4-14(23)16(13)26-15/h2-4,9-12,26H,5-8H2,1H3,(H2,24,25)(H,29,30)
InChIKeyNUSZSDBIEPYCEP-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.86
Rot. Bonds3

About 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid

4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 59133106) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID59133106
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)nccn23)CC1
InChIInChI=1S/C22H22ClN5O2/c1-22(21(29)30)7-5-12(6-8-22)20-27-17(18-19(24)25-9-10-28(18)20)15-11-13-3-2-4-14(23)16(13)26-15/h2-4,9-12,26H,5-8H2,1H3,(H2,24,25)(H,29,30)
InChIKeyNUSZSDBIEPYCEP-UHFFFAOYSA-N
XLogP4.86
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.86
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-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid (CID 59133106) is 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(c2nc(-c3cc4cccc(Cl)c4[nH]3)c3c(N)nccn23)CC1.
What is the InChIKey of 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is NUSZSDBIEPYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-22(21(29)30)7-5-12(6-8-22)20-27-17(18-19(24)25-9-10-28(18)20)15-11-13-3-2-4-14(23)16(13)26-15/h2-4,9-12,26H,5-8H2,1H3,(H2,24,25)(H,29,30).
What are the key properties of 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59133106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).