7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline

C31H31ClN6 — CID 87101558

IUPAC7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
SMILESCCC1CNCCN1C1CCC1c1nc(-c2ccc3ccc(-c4ccccc4)nc3c2)c2c(Cl)nccn12
InChIInChI=1S/C31H31ClN6/c1-2-23-19-33-14-16-37(23)27-13-11-24(27)31-36-28(29-30(32)34-15-17-38(29)31)22-9-8-21-10-12-25(35-26(21)18-22)20-6-4-3-5-7-20/h3-10,12,15,17-18,23-24,27,33H,2,11,13-14,16,19H2,1H3
InChIKeySWFRISCRBKUJIQ-UHFFFAOYSA-N
MW523.08 g/mol
LogP6.19
Rot. Bonds5

About 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline

7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline (PubChem CID 87101558) has the molecular formula C31H31ClN6 and a molecular weight of 523.08 g/mol. Its IUPAC name is 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline.

Molecular Properties

Compound Name7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
PubChem CID87101558
Molecular FormulaC31H31ClN6
Molecular Weight523.08 g/mol
Exact Mass522.23
IUPAC Name7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
SMILESCCC1CNCCN1C1CCC1c1nc(-c2ccc3ccc(-c4ccccc4)nc3c2)c2c(Cl)nccn12
InChIInChI=1S/C31H31ClN6/c1-2-23-19-33-14-16-37(23)27-13-11-24(27)31-36-28(29-30(32)34-15-17-38(29)31)22-9-8-21-10-12-25(35-26(21)18-22)20-6-4-3-5-7-20/h3-10,12,15,17-18,23-24,27,33H,2,11,13-14,16,19H2,1H3
InChIKeySWFRISCRBKUJIQ-UHFFFAOYSA-N
XLogP6.19
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The IUPAC name of 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline (CID 87101558) is 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline.
What is the SMILES notation for 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The canonical SMILES for 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline is CCC1CNCCN1C1CCC1c1nc(-c2ccc3ccc(-c4ccccc4)nc3c2)c2c(Cl)nccn12.
What is the InChIKey of 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
The InChIKey is SWFRISCRBKUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6/c1-2-23-19-33-14-16-37(23)27-13-11-24(27)31-36-28(29-30(32)34-15-17-38(29)31)22-9-8-21-10-12-25(35-26(21)18-22)20-6-4-3-5-7-20/h3-10,12,15,17-18,23-24,27,33H,2,11,13-14,16,19H2,1H3.
What are the key properties of 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline?
7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline has a molecular weight of 523.08 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-chloro-3-[2-(2-ethylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline is sourced from PubChem (CID 87101558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).