1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine

C29H31N7 — CID 71095817

IUPAC1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(N4CCNCC4)C3)nc(C3=CC=C4C=CC(c5ccccc5)=NC4C3)c12
InChIInChI=1S/C29H31N7/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)18-21)19-4-2-1-3-5-19)34-29(36(27)15-12-32-28)22-16-23(17-22)35-13-10-31-11-14-35/h1-9,12,15,22-23,25,31H,10-11,13-14,16-18H2,(H2,30,32)
InChIKeyXJDHFIIHXVKJNI-UHFFFAOYSA-N
MW477.62 g/mol
LogP3.60
Rot. Bonds4

About 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine

1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 71095817) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID71095817
Molecular FormulaC29H31N7
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC Name1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(N4CCNCC4)C3)nc(C3=CC=C4C=CC(c5ccccc5)=NC4C3)c12
InChIInChI=1S/C29H31N7/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)18-21)19-4-2-1-3-5-19)34-29(36(27)15-12-32-28)22-16-23(17-22)35-13-10-31-11-14-35/h1-9,12,15,22-23,25,31H,10-11,13-14,16-18H2,(H2,30,32)
InChIKeyXJDHFIIHXVKJNI-UHFFFAOYSA-N
XLogP3.60
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine (CID 71095817) is 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CC(N4CCNCC4)C3)nc(C3=CC=C4C=CC(c5ccccc5)=NC4C3)c12.
What is the InChIKey of 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is XJDHFIIHXVKJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)18-21)19-4-2-1-3-5-19)34-29(36(27)15-12-32-28)22-16-23(17-22)35-13-10-31-11-14-35/h1-9,12,15,22-23,25,31H,10-11,13-14,16-18H2,(H2,30,32).
What are the key properties of 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine?
1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 477.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-8,8a-dihydroquinolin-7-yl)-3-(3-piperazin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 71095817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).