1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C28H29N6O2S+ — CID 87471035

IUPAC1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCS(=O)(=O)N1CCC(CC2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)CC1
InChIInChI=1S/C28H29N6O2S/c1-37(35,36)33-14-11-20(12-15-33)17-26-27-19-30-13-16-34(27,29)28(32-26)23-8-7-22-9-10-24(31-25(22)18-23)21-5-3-2-4-6-21/h2-10,13,16,18-20H,11-12,14-15,17,29H2,1H3/q+1
InChIKeyIKBTVUOKBJLYCE-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.18
Rot. Bonds5

About 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87471035) has the molecular formula C28H29N6O2S+ and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87471035
Molecular FormulaC28H29N6O2S+
Molecular Weight513.65 g/mol
Exact Mass513.21
IUPAC Name1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCS(=O)(=O)N1CCC(CC2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)CC1
InChIInChI=1S/C28H29N6O2S/c1-37(35,36)33-14-11-20(12-15-33)17-26-27-19-30-13-16-34(27,29)28(32-26)23-8-7-22-9-10-24(31-25(22)18-23)21-5-3-2-4-6-21/h2-10,13,16,18-20H,11-12,14-15,17,29H2,1H3/q+1
InChIKeyIKBTVUOKBJLYCE-UHFFFAOYSA-N
XLogP4.18
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87591718
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
6-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]bicyclo[3.1.0]hexan-3-ol
CID 87102548
3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
CID 87102691
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11511851
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101949
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87102415

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87471035) is 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CS(=O)(=O)N1CCC(CC2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)CC1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is IKBTVUOKBJLYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N6O2S/c1-37(35,36)33-14-11-20(12-15-33)17-26-27-19-30-13-16-34(27,29)28(32-26)23-8-7-22-9-10-24(31-25(22)18-23)21-5-3-2-4-6-21/h2-10,13,16,18-20H,11-12,14-15,17,29H2,1H3/q+1.
What are the key properties of 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 513.65 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87471035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).