(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C27H25ClN6O2 — CID 16679459

IUPAC(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1nccn2c(C3CCN(C(=O)OCc4ccccc4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C27H25ClN6O2/c28-20-7-3-1-6-19(20)16-36-27(35)33-12-9-17(10-13-33)26-32-23(24-25(29)30-11-14-34(24)26)22-15-18-5-2-4-8-21(18)31-22/h1-8,11,14-15,17,31H,9-10,12-13,16H2,(H2,29,30)
InChIKeyBFOVOIIFIYGBDL-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.63
Rot. Bonds4

About (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 16679459) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID16679459
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1nccn2c(C3CCN(C(=O)OCc4ccccc4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C27H25ClN6O2/c28-20-7-3-1-6-19(20)16-36-27(35)33-12-9-17(10-13-33)26-32-23(24-25(29)30-11-14-34(24)26)22-15-18-5-2-4-8-21(18)31-22/h1-8,11,14-15,17,31H,9-10,12-13,16H2,(H2,29,30)
InChIKeyBFOVOIIFIYGBDL-UHFFFAOYSA-N
XLogP5.63
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 16679459) is (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is Nc1nccn2c(C3CCN(C(=O)OCc4ccccc4Cl)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is BFOVOIIFIYGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c28-20-7-3-1-6-19(20)16-36-27(35)33-12-9-17(10-13-33)26-32-23(24-25(29)30-11-14-34(24)26)22-15-18-5-2-4-8-21(18)31-22/h1-8,11,14-15,17,31H,9-10,12-13,16H2,(H2,29,30).
What are the key properties of (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 500.99 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 16679459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).