methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate

C29H30N2O4 — CID 175372883

IUPACmethyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CN)cc2)c2cc(OCc3ccccc3)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C29H30N2O4/c1-19(2)17-31-27(29(33)34-3)26(22-11-9-20(16-30)10-12-22)25-15-23(13-14-24(25)28(31)32)35-18-21-7-5-4-6-8-21/h4-15,19H,16-18,30H2,1-3H3
InChIKeyFMGJFBQJYRQLLN-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.15
Rot. Bonds8

About methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate

methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate (PubChem CID 175372883) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
PubChem CID175372883
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namemethyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CN)cc2)c2cc(OCc3ccccc3)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C29H30N2O4/c1-19(2)17-31-27(29(33)34-3)26(22-11-9-20(16-30)10-12-22)25-15-23(13-14-24(25)28(31)32)35-18-21-7-5-4-6-8-21/h4-15,19H,16-18,30H2,1-3H3
InChIKeyFMGJFBQJYRQLLN-UHFFFAOYSA-N
XLogP5.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
methyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]-1H-imidazole-5-carboxylate
CID 22175888
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 91512111
ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
CID 70013463
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
methyl 2-morpholin-4-yl-1-oxo-7-phenylmethoxy-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
CID 18398872
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate (CID 175372883) is methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(CN)cc2)c2cc(OCc3ccccc3)ccc2c(=O)n1CC(C)C.
What is the InChIKey of methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate?
The InChIKey is FMGJFBQJYRQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-19(2)17-31-27(29(33)34-3)26(22-11-9-20(16-30)10-12-22)25-15-23(13-14-24(25)28(31)32)35-18-21-7-5-4-6-8-21/h4-15,19H,16-18,30H2,1-3H3.
What are the key properties of methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate?
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 175372883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).