2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide

C₂₅H₂₇N₇O — CID 139362938

About 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide

2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 139362938) has the molecular formula C₂₅H₂₇N₇O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide
• PubChem CID: 139362938
• Molecular Formula: C₂₅H₂₇N₇O
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide
• SMILES: CN1CC2CC1CN2c1cc(C(=O)Nc2cc3c(cn2)=CCC(c2cnn(C)c2)C=3)ccn1
• InChI: InChI=1S/C25H27N7O/c1-30-14-22-10-21(30)15-32(22)24-9-17(5-6-26-24)25(33)29-23-8-19-7-16(3-4-18(19)11-27-23)20-12-28-31(2)13-20/h4-9,11-13,16,21-22H,3,10,14-15H2,1-2H3,(H,29,33)
• InChIKey: VYMYARDNHMLGMQ-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide?

The IUPAC name of 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide (CID 139362938) is 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide is CN1CC2CC1CN2c1cc(C(=O)Nc2cc3c(cn2)=CCC(c2cnn(C)c2)C=3)ccn1.

What is the InChIKey of 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide?

The InChIKey is VYMYARDNHMLGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-30-14-22-10-21(30)15-32(22)24-9-17(5-6-26-24)25(33)29-23-8-19-7-16(3-4-18(19)11-27-23)20-12-28-31(2)13-20/h4-9,11-13,16,21-22H,3,10,14-15H2,1-2H3,(H,29,33).

What are the key properties of 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide?

2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)-6,7-dihydroisoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 139362938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139362938 — identifiers, structure, computed properties (public domain)

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