3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

C29H30N6 — CID 71179461

IUPAC3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCNCC1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C29H30N6/c1-31-18-19-7-9-22(10-8-19)29-34-26(27-28(30)32-15-16-35(27)29)23-12-11-21-13-14-24(33-25(21)17-23)20-5-3-2-4-6-20/h2-6,11-17,19,22,31H,7-10,18H2,1H3,(H2,30,32)
InChIKeyKHBQVPQHTNOWEE-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.69
Rot. Bonds5

About 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 71179461) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID71179461
Molecular FormulaC29H30N6
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCNCC1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1
InChIInChI=1S/C29H30N6/c1-31-18-19-7-9-22(10-8-19)29-34-26(27-28(30)32-15-16-35(27)29)23-12-11-21-13-14-24(33-25(21)17-23)20-5-3-2-4-6-20/h2-6,11-17,19,22,31H,7-10,18H2,1H3,(H2,30,32)
InChIKeyKHBQVPQHTNOWEE-UHFFFAOYSA-N
XLogP5.69
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (CID 71179461) is 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is CNCC1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1.
What is the InChIKey of 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is KHBQVPQHTNOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6/c1-31-18-19-7-9-22(10-8-19)29-34-26(27-28(30)32-15-16-35(27)29)23-12-11-21-13-14-24(33-25(21)17-23)20-5-3-2-4-6-20/h2-6,11-17,19,22,31H,7-10,18H2,1H3,(H2,30,32).
What are the key properties of 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 462.60 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 71179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).