4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide

C26H25N6OS+ — CID 87102824

IUPAC4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5cccs5)nc4c3)=N2)CC1
InChIInChI=1S/C26H24N6OS/c27-25(33)18-6-4-17(5-7-18)24-22-15-29-11-12-32(22,28)26(31-24)19-8-3-16-9-10-20(30-21(16)14-19)23-2-1-13-34-23/h1-3,8-15,17-18H,4-7,28H2,(H-,27,33)/p+1
InChIKeyHBHVGZHWRCCTGH-UHFFFAOYSA-O
MW469.59 g/mol
LogP4.47
Rot. Bonds4

About 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide

4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide (PubChem CID 87102824) has the molecular formula C26H25N6OS+ and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
PubChem CID87102824
Molecular FormulaC26H25N6OS+
Molecular Weight469.59 g/mol
Exact Mass469.18
IUPAC Name4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5cccs5)nc4c3)=N2)CC1
InChIInChI=1S/C26H24N6OS/c27-25(33)18-6-4-17(5-7-18)24-22-15-29-11-12-32(22,28)26(31-24)19-8-3-16-9-10-20(30-21(16)14-19)23-2-1-13-34-23/h1-3,8-15,17-18H,4-7,28H2,(H-,27,33)/p+1
InChIKeyHBHVGZHWRCCTGH-UHFFFAOYSA-O
XLogP4.47
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
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

4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
CID 91380446
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87102415
(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-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102348
3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
CID 87102234
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102110
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87471035
7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
CID 87101743
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide (CID 87102824) is 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5cccs5)nc4c3)=N2)CC1.
What is the InChIKey of 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The InChIKey is HBHVGZHWRCCTGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N6OS/c27-25(33)18-6-4-17(5-7-18)24-22-15-29-11-12-32(22,28)26(31-24)19-8-3-16-9-10-20(30-21(16)14-19)23-2-1-13-34-23/h1-3,8-15,17-18H,4-7,28H2,(H-,27,33)/p+1.
What are the key properties of 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87102824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).