4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide

C28H26ClN6O+ — CID 87102483

IUPAC4-[4-amino-3-(6-chloro-2-phenylquinolin-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(c3cc4nc(-c5ccccc5)ccc4cc3Cl)=N2)CC1
InChIInChI=1S/C28H25ClN6O/c29-22-14-20-10-11-23(17-4-2-1-3-5-17)33-24(20)15-21(22)28-34-26(25-16-32-12-13-35(25,28)31)18-6-8-19(9-7-18)27(30)36/h1-5,10-16,18-19H,6-9,31H2,(H-,30,36)/p+1
InChIKeyPDHUHCRQEWUXHE-UHFFFAOYSA-O
MW498.01 g/mol
LogP5.06
Rot. Bonds4

About 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide

4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide (PubChem CID 87102483) has the molecular formula C28H26ClN6O+ and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
PubChem CID87102483
Molecular FormulaC28H26ClN6O+
Molecular Weight498.01 g/mol
Exact Mass497.19
IUPAC Name4-[4-amino-3-(6-chloro-2-phenylquinolin-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(c3cc4nc(-c5ccccc5)ccc4cc3Cl)=N2)CC1
InChIInChI=1S/C28H25ClN6O/c29-22-14-20-10-11-23(17-4-2-1-3-5-17)33-24(20)15-21(22)28-34-26(25-16-32-12-13-35(25,28)31)18-6-8-19(9-7-18)27(30)36/h1-5,10-16,18-19H,6-9,31H2,(H-,30,36)/p+1
InChIKeyPDHUHCRQEWUXHE-UHFFFAOYSA-O
XLogP5.06
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
(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
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
CID 91380446
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
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87591718
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87102415
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
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
3-[4-amino-3-(6-fluoro-4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
CID 87617306
4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
CID 66677029

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide (CID 87102483) is 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(6-chloro-2-phenylquinolin-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(c3cc4nc(-c5ccccc5)ccc4cc3Cl)=N2)CC1.
What is the InChIKey of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
The InChIKey is PDHUHCRQEWUXHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25ClN6O/c29-22-14-20-10-11-23(17-4-2-1-3-5-17)33-24(20)15-21(22)28-34-26(25-16-32-12-13-35(25,28)31)18-6-8-19(9-7-18)27(30)36/h1-5,10-16,18-19H,6-9,31H2,(H-,30,36)/p+1.
What are the key properties of 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide?
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87102483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).