benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride

C37H35ClN6O2 — CID 87106968

IUPACbenzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CCN(C2CC(C3=C4C=NC=C[NH+]4C(c4ccc5ccc(-c6ccccc6)nc5c4)=N3)C2)CC1.[Cl-]
InChIInChI=1S/C37H34N6O2.ClH/c44-37(45-25-26-7-3-1-4-8-26)42-19-17-41(18-20-42)31-21-30(22-31)35-34-24-38-15-16-43(34)36(40-35)29-12-11-28-13-14-32(39-33(28)23-29)27-9-5-2-6-10-27;/h1-16,23-24,30-31H,17-22,25H2;1H
InChIKeyCIFCGRTWHAOZFP-UHFFFAOYSA-N
MW631.18 g/mol
LogP2.05
Rot. Bonds6

About benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride

benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride (PubChem CID 87106968) has the molecular formula C37H35ClN6O2 and a molecular weight of 631.18 g/mol. Its IUPAC name is benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride.

Molecular Properties

Compound Namebenzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride
PubChem CID87106968
Molecular FormulaC37H35ClN6O2
Molecular Weight631.18 g/mol
Exact Mass630.25
IUPAC Namebenzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)N1CCN(C2CC(C3=C4C=NC=C[NH+]4C(c4ccc5ccc(-c6ccccc6)nc5c4)=N3)C2)CC1.[Cl-]
InChIInChI=1S/C37H34N6O2.ClH/c44-37(45-25-26-7-3-1-4-8-26)42-19-17-41(18-20-42)31-21-30(22-31)35-34-24-38-15-16-43(34)36(40-35)29-12-11-28-13-14-32(39-33(28)23-29)27-9-5-2-6-10-27;/h1-16,23-24,30-31H,17-22,25H2;1H
InChIKeyCIFCGRTWHAOZFP-UHFFFAOYSA-N
XLogP2.05
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.18
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]morpholine chloride
CID 87101730
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
1-[4-[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 58023045
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-azabicyclo[3.2.1]octan-3-yl]piperazine-1-carboxylate
CID 69132744

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride?
The IUPAC name of benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride (CID 87106968) is benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride.
What is the SMILES notation for benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride?
The canonical SMILES for benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride is O=C(OCc1ccccc1)N1CCN(C2CC(C3=C4C=NC=C[NH+]4C(c4ccc5ccc(-c6ccccc6)nc5c4)=N3)C2)CC1.[Cl-].
What is the InChIKey of benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride?
The InChIKey is CIFCGRTWHAOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2.ClH/c44-37(45-25-26-7-3-1-4-8-26)42-19-17-41(18-20-42)31-21-30(22-31)35-34-24-38-15-16-43(34)36(40-35)29-12-11-28-13-14-32(39-33(28)23-29)27-9-5-2-6-10-27;/h1-16,23-24,30-31H,17-22,25H2;1H.
What are the key properties of benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride?
benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride has a molecular weight of 631.18 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[3-(2-phenylquinolin-7-yl)-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]piperazine-1-carboxylate chloride is sourced from PubChem (CID 87106968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).