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

C24H25N5O2 — CID 73389106

IUPAC3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(C(=O)N(C)C)ccc2cn1
InChIInChI=1S/C24H25N5O2/c1-15-25-14-21(29(15)4)16-8-9-20(22(11-16)31-5)27-23-12-19-10-17(24(30)28(2)3)6-7-18(19)13-26-23/h6-14H,1-5H3,(H,26,27)
InChIKeyKDWFCINDKGCDFP-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.40
Rot. Bonds5

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

3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide (PubChem CID 73389106) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide
PubChem CID73389106
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(C(=O)N(C)C)ccc2cn1
InChIInChI=1S/C24H25N5O2/c1-15-25-14-21(29(15)4)16-8-9-20(22(11-16)31-5)27-23-12-19-10-17(24(30)28(2)3)6-7-18(19)13-26-23/h6-14H,1-5H3,(H,26,27)
InChIKeyKDWFCINDKGCDFP-UHFFFAOYSA-N
XLogP4.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
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,N-dimethylisoquinoline-6-carboxamide?
The IUPAC name of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide (CID 73389106) is 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide.
What is the SMILES notation for 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide?
The canonical SMILES for 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(C(=O)N(C)C)ccc2cn1.
What is the InChIKey of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide?
The InChIKey is KDWFCINDKGCDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-15-25-14-21(29(15)4)16-8-9-20(22(11-16)31-5)27-23-12-19-10-17(24(30)28(2)3)6-7-18(19)13-26-23/h6-14H,1-5H3,(H,26,27).
What are the key properties of 3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide?
3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 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,N-dimethylisoquinoline-6-carboxamide is sourced from PubChem (CID 73389106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).