4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide

C29H30N7O+ — CID 87102415

IUPAC4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(Nc5ccccc5)nc4c3)=N2)CC1
InChIInChI=1S/C29H29N7O/c1-31-29(37)21-10-8-20(9-11-21)27-25-18-32-15-16-36(25,30)28(35-27)22-12-7-19-13-14-26(34-24(19)17-22)33-23-5-3-2-4-6-23/h2-7,12-18,20-21H,8-11,30H2,1H3,(H-,31,33,34,37)/p+1
InChIKeyOGWHSTQUBDQRGB-UHFFFAOYSA-O
MW492.61 g/mol
LogP4.75
Rot. Bonds5

About 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide

4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 87102415) has the molecular formula C29H30N7O+ and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID87102415
Molecular FormulaC29H30N7O+
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(Nc5ccccc5)nc4c3)=N2)CC1
InChIInChI=1S/C29H29N7O/c1-31-29(37)21-10-8-20(9-11-21)27-25-18-32-15-16-36(25,30)28(35-27)22-12-7-19-13-14-26(34-24(19)17-22)33-23-5-3-2-4-6-23/h2-7,12-18,20-21H,8-11,30H2,1H3,(H-,31,33,34,37)/p+1
InChIKeyOGWHSTQUBDQRGB-UHFFFAOYSA-O
XLogP4.75
TPSA104.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
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

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-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
(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
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101867
4-amino-1-cyclopropyl-N-[4-(phenylcarbamoylamino)phenyl]imidazo[1,5-a]pyrazin-4-ium-3-carboxamide
CID 57466472
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87471035
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
4-[4-amino-1-[(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 90283305
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide
CID 90283054
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide (CID 87102415) is 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(Nc5ccccc5)nc4c3)=N2)CC1.
What is the InChIKey of 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is OGWHSTQUBDQRGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N7O/c1-31-29(37)21-10-8-20(9-11-21)27-25-18-32-15-16-36(25,30)28(35-27)22-12-7-19-13-14-26(34-24(19)17-22)33-23-5-3-2-4-6-23/h2-7,12-18,20-21H,8-11,30H2,1H3,(H-,31,33,34,37)/p+1.
What are the key properties of 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 87102415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).