methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate

C20H18N2O4 — CID 71936390

IUPACmethyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1cc2ccccc2c(OC)n1
InChIInChI=1S/C20H18N2O4/c1-12-8-9-16(15(10-12)20(24)26-3)21-18(23)17-11-13-6-4-5-7-14(13)19(22-17)25-2/h4-11H,1-3H3,(H,21,23)
InChIKeyVGNRFIXLNGBAMI-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate

methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate (PubChem CID 71936390) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate
PubChem CID71936390
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1cc2ccccc2c(OC)n1
InChIInChI=1S/C20H18N2O4/c1-12-8-9-16(15(10-12)20(24)26-3)21-18(23)17-11-13-6-4-5-7-14(13)19(22-17)25-2/h4-11H,1-3H3,(H,21,23)
InChIKeyVGNRFIXLNGBAMI-UHFFFAOYSA-N
XLogP3.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-N-[2-(3-methylphenyl)ethyl]isoquinoline-3-carboxamide
CID 60611737
methyl 5-methyl-2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103859709
methyl 2-[(5-hydroxypyridine-3-carbonyl)amino]-5-methylbenzoate
CID 63849862
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-5-methylbenzoate
CID 106685894
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylbenzoate
CID 43623715
methyl 2-[(3-chloropyridine-4-carbonyl)amino]-5-methylbenzoate
CID 66484487
N-(2-methoxy-4-methylphenyl)naphthalene-1-carboxamide
CID 66596351
methyl 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-5-methylbenzoate
CID 62794085
methyl 5-methyl-2-[(5-methylfuran-3-carbonyl)amino]benzoate
CID 114822092
methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109314723
methyl 5-methyl-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 79479514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate (CID 71936390) is methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)c1cc2ccccc2c(OC)n1.
What is the InChIKey of methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate?
The InChIKey is VGNRFIXLNGBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-8-9-16(15(10-12)20(24)26-3)21-18(23)17-11-13-6-4-5-7-14(13)19(22-17)25-2/h4-11H,1-3H3,(H,21,23).
What are the key properties of methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate?
methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate has a molecular weight of 350.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxyisoquinoline-3-carbonyl)amino]-5-methylbenzoate is sourced from PubChem (CID 71936390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).