methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate

C25H26N4O3 — CID 22175888

IUPACmethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc3c(=O)n(CC(C)C)c(CN)c(-c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C25H26N4O3/c1-15(2)14-29-21(12-26)22(16-7-5-4-6-8-16)19-11-17(9-10-18(19)24(29)30)23-27-13-20(28-23)25(31)32-3/h4-11,13,15H,12,14,26H2,1-3H3,(H,27,28)
InChIKeyYFIQDOJGZCKHAR-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate

methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate (PubChem CID 22175888) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
PubChem CID22175888
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namemethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc3c(=O)n(CC(C)C)c(CN)c(-c4ccccc4)c3c2)[nH]1
InChIInChI=1S/C25H26N4O3/c1-15(2)14-29-21(12-26)22(16-7-5-4-6-8-16)19-11-17(9-10-18(19)24(29)30)23-27-13-20(28-23)25(31)32-3/h4-11,13,15H,12,14,26H2,1-3H3,(H,27,28)
InChIKeyYFIQDOJGZCKHAR-UHFFFAOYSA-N
XLogP3.96
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate (CID 22175888) is methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2ccc3c(=O)n(CC(C)C)c(CN)c(-c4ccccc4)c3c2)[nH]1.
What is the InChIKey of methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate?
The InChIKey is YFIQDOJGZCKHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15(2)14-29-21(12-26)22(16-7-5-4-6-8-16)19-11-17(9-10-18(19)24(29)30)23-27-13-20(28-23)25(31)32-3/h4-11,13,15H,12,14,26H2,1-3H3,(H,27,28).
What are the key properties of methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate?
methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 22175888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).