methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate

C23H21ClN2O3 — CID 52953263

IUPACmethyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate
SMILESCCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)OC)cc1C2=O
InChIInChI=1S/C23H21ClN2O3/c1-3-4-9-19-25-22(24)20-21(27)18-12-14(10-11-15(18)13-26(19)20)16-7-5-6-8-17(16)23(28)29-2/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyFJZJOCXATFRCEM-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.93
Rot. Bonds5

About methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate

methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate (PubChem CID 52953263) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate
PubChem CID52953263
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Namemethyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate
SMILESCCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)OC)cc1C2=O
InChIInChI=1S/C23H21ClN2O3/c1-3-4-9-19-25-22(24)20-21(27)18-12-14(10-11-15(18)13-26(19)20)16-7-5-6-8-17(16)23(28)29-2/h5-8,10-12H,3-4,9,13H2,1-2H3
InChIKeyFJZJOCXATFRCEM-UHFFFAOYSA-N
XLogP4.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-3-butyl-1-chloro-5H-imidazo[1,5-b]isoquinolin-10-one
CID 71314223
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 18978961

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate?
The IUPAC name of methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate (CID 52953263) is methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate.
What is the SMILES notation for methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate?
The canonical SMILES for methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate is CCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)OC)cc1C2=O.
What is the InChIKey of methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate?
The InChIKey is FJZJOCXATFRCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-3-4-9-19-25-22(24)20-21(27)18-12-14(10-11-15(18)13-26(19)20)16-7-5-6-8-17(16)23(28)29-2/h5-8,10-12H,3-4,9,13H2,1-2H3.
What are the key properties of methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate?
methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate has a molecular weight of 408.89 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-butyl-1-chloro-10-oxo-5H-imidazo[1,5-b]isoquinolin-8-yl)benzoate is sourced from PubChem (CID 52953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).