methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate

C17H15N3O2 — CID 86712026

IUPACmethyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(Nc3ccnc(C)c3)cc2c1
InChIInChI=1S/C17H15N3O2/c1-11-7-15(5-6-18-11)20-16-9-14-8-12(17(21)22-2)3-4-13(14)10-19-16/h3-10H,1-2H3,(H,18,19,20)
InChIKeyAGXPNNDVFOGNTD-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.47
Rot. Bonds3

About methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate

methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate (PubChem CID 86712026) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate
PubChem CID86712026
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(Nc3ccnc(C)c3)cc2c1
InChIInChI=1S/C17H15N3O2/c1-11-7-15(5-6-18-11)20-16-9-14-8-12(17(21)22-2)3-4-13(14)10-19-16/h3-10H,1-2H3,(H,18,19,20)
InChIKeyAGXPNNDVFOGNTD-UHFFFAOYSA-N
XLogP3.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl isoquinoline-3,6-dicarboxylate
CID 155973058
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
CID 73335938
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
CID 114222382
4-[(2-methyl-4-pyridinyl)amino]benzamide
CID 90134463
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
6-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 157044292
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
4-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157044269
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
methyl 4-[[1-methyl-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-yl]amino]benzoate
CID 90468210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate (CID 86712026) is methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2cnc(Nc3ccnc(C)c3)cc2c1.
What is the InChIKey of methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate?
The InChIKey is AGXPNNDVFOGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-7-15(5-6-18-11)20-16-9-14-8-12(17(21)22-2)3-4-13(14)10-19-16/h3-10H,1-2H3,(H,18,19,20).
What are the key properties of methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate?
methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 86712026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).