methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate

C19H18N2O2 — CID 22581196

IUPACmethyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N(C)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-21(13-14-8-4-3-5-9-14)18-16-11-7-6-10-15(16)17(12-20-18)19(22)23-2/h3-12H,13H2,1-2H3
InChIKeyRYULHCCNEVMFDH-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.66
Rot. Bonds4

About methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate

methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate (PubChem CID 22581196) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate
PubChem CID22581196
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Namemethyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N(C)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-21(13-14-8-4-3-5-9-14)18-16-11-7-6-10-15(16)17(12-20-18)19(22)23-2/h3-12H,13H2,1-2H3
InChIKeyRYULHCCNEVMFDH-UHFFFAOYSA-N
XLogP3.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[benzyl(methyl)amino]pyridine-3-carboxylic acid
CID 82482899
1-[methyl(2-propan-2-yloxyethyl)amino]isoquinoline-4-carboxylic acid
CID 106767321
6-[benzyl(methyl)amino]-5-bromopyridine-3-carboxylic acid
CID 84604433
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
methyl 2-[[2-[benzyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109170353
2-[methyl-(4-methylisoquinolin-1-yl)amino]acetic acid
CID 82571341
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
2-[benzyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094025
methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
CID 10859740
4-[benzyl(methyl)amino]-2-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
CID 93138203
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604

Frequently Asked Questions

What is the IUPAC name of methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate (CID 22581196) is methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate is COC(=O)c1cnc(N(C)Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate?
The InChIKey is RYULHCCNEVMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-21(13-14-8-4-3-5-9-14)18-16-11-7-6-10-15(16)17(12-20-18)19(22)23-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate?
methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[benzyl(methyl)amino]isoquinoline-4-carboxylate is sourced from PubChem (CID 22581196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).