2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C22H21N7O — CID 138588919

IUPAC2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccc2C1
InChIInChI=1S/C22H21N7O/c1-28-8-7-14-9-16(3-4-17(14)12-28)22(30)23-21-11-18-10-15(5-6-19(18)24-26-21)20-13-29(2)27-25-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26,30)
InChIKeyAOAPROFHJAYMBZ-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.67
Rot. Bonds3

About 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 138588919) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID138588919
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccc2C1
InChIInChI=1S/C22H21N7O/c1-28-8-7-14-9-16(3-4-17(14)12-28)22(30)23-21-11-18-10-15(5-6-19(18)24-26-21)20-13-29(2)27-25-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26,30)
InChIKeyAOAPROFHJAYMBZ-UHFFFAOYSA-N
XLogP2.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 138588919) is 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN1CCc2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4nn3)ccc2C1.
What is the InChIKey of 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is AOAPROFHJAYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-28-8-7-14-9-16(3-4-17(14)12-28)22(30)23-21-11-18-10-15(5-6-19(18)24-26-21)20-13-29(2)27-25-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,23,26,30).
What are the key properties of 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 138588919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).