3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

C30H33N7+2 — CID 44629708

IUPAC3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESC[NH+]1CC[NH+]([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIInChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/p+2/t23-,24+
InChIKeyPDJARQSWGDDFHH-PSWAGMNNSA-P
MW491.64 g/mol
LogP1.85
Rot. Bonds4

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

3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 44629708) has the molecular formula C30H33N7+2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID44629708
Molecular FormulaC30H33N7+2
Molecular Weight491.64 g/mol
Exact Mass491.28
IUPAC Name3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESC[NH+]1CC[NH+]([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1
InChIInChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/p+2/t23-,24+
InChIKeyPDJARQSWGDDFHH-PSWAGMNNSA-P
XLogP1.85
TPSA77.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (CID 44629708) is 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is C[NH+]1CC[NH+]([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is PDJARQSWGDDFHH-PSWAGMNNSA-P. The full InChI is InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/p+2/t23-,24+.
What are the key properties of 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 491.64 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazine-1,4-diium-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 44629708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).