carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate

C29H28N7O3+ — CID 91380446

About carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate

carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate (PubChem CID 91380446) has the molecular formula C29H28N7O3+ and a molecular weight of 522.59 g/mol. Its IUPAC name is carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 91380446
• Molecular Formula: C29H28N7O3+
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.22
• IUPAC Name: carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
• SMILES: NC(=O)OC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(Nc5ccccc5)nc4c3)=N2)CC1
• InChI: InChI=1S/C29H27N7O3/c30-29(38)39-28(37)20-9-7-19(8-10-20)26-24-17-32-14-15-36(24,31)27(35-26)21-11-6-18-12-13-25(34-23(18)16-21)33-22-4-2-1-3-5-22/h1-6,11-17,19-20H,7-10,31H2,(H2-,30,33,34,38)/p+1
• InChIKey: SYQJBUZWJFKDPZ-UHFFFAOYSA-O
• XLogP: 4.62
• TPSA: 145.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate (CID 91380446) is carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate is NC(=O)OC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(Nc5ccccc5)nc4c3)=N2)CC1.

What is the InChIKey of carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate?

The InChIKey is SYQJBUZWJFKDPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N7O3/c30-29(38)39-28(37)20-9-7-19(8-10-20)26-24-17-32-14-15-36(24,31)27(35-26)21-11-6-18-12-13-25(34-23(18)16-21)33-22-4-2-1-3-5-22/h1-6,11-17,19-20H,7-10,31H2,(H2-,30,33,34,38)/p+1.

What are the key properties of carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate?

carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate has a molecular weight of 522.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91380446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).