methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C29H27N5O2 — CID 11576546

IUPACmethyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C29H27N5O2/c1-36-29(35)21-10-8-20(9-11-21)28-33-25(26-27(30)31-15-16-34(26)28)22-12-7-19-13-14-23(32-24(19)17-22)18-5-3-2-4-6-18/h2-7,12-17,20-21H,8-11H2,1H3,(H2,30,31)
InChIKeyPABMBMQQWJOHIS-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.64
Rot. Bonds4

About methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 11576546) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID11576546
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Namemethyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C29H27N5O2/c1-36-29(35)21-10-8-20(9-11-21)28-33-25(26-27(30)31-15-16-34(26)28)22-12-7-19-13-14-23(32-24(19)17-22)18-5-3-2-4-6-18/h2-7,12-17,20-21H,8-11H2,1H3,(H2,30,31)
InChIKeyPABMBMQQWJOHIS-UHFFFAOYSA-N
XLogP5.64
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 11576546) is methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1.
What is the InChIKey of methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is PABMBMQQWJOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-36-29(35)21-10-8-20(9-11-21)28-33-25(26-27(30)31-15-16-34(26)28)22-12-7-19-13-14-23(32-24(19)17-22)18-5-3-2-4-6-18/h2-7,12-17,20-21H,8-11H2,1H3,(H2,30,31).
What are the key properties of methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11576546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).