3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide

C23H23N5O2 — CID 73388855

IUPAC3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cnc(Nc3ccc(-c4cnc(C)n4C)cc3OC)cc2c1
InChIInChI=1S/C23H23N5O2/c1-14-25-13-20(28(14)3)15-7-8-19(21(10-15)30-4)27-22-11-18-9-16(23(29)24-2)5-6-17(18)12-26-22/h5-13H,1-4H3,(H,24,29)(H,26,27)
InChIKeyAMMNQRXKRBASPP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.06
Rot. Bonds5

About 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide

3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide (PubChem CID 73388855) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide
PubChem CID73388855
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2cnc(Nc3ccc(-c4cnc(C)n4C)cc3OC)cc2c1
InChIInChI=1S/C23H23N5O2/c1-14-25-13-20(28(14)3)15-7-8-19(21(10-15)30-4)27-22-11-18-9-16(23(29)24-2)5-6-17(18)12-26-22/h5-13H,1-4H3,(H,24,29)(H,26,27)
InChIKeyAMMNQRXKRBASPP-UHFFFAOYSA-N
XLogP4.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide?
The IUPAC name of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide (CID 73388855) is 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide.
What is the SMILES notation for 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide?
The canonical SMILES for 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide is CNC(=O)c1ccc2cnc(Nc3ccc(-c4cnc(C)n4C)cc3OC)cc2c1.
What is the InChIKey of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide?
The InChIKey is AMMNQRXKRBASPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-25-13-20(28(14)3)15-7-8-19(21(10-15)30-4)27-22-11-18-9-16(23(29)24-2)5-6-17(18)12-26-22/h5-13H,1-4H3,(H,24,29)(H,26,27).
What are the key properties of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide?
3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide is sourced from PubChem (CID 73388855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).