N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C16H16BrN3O — CID 79735984

IUPACN-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCc1cc(NC(=O)C2CNCc3ccccc32)ncc1Br
InChIInChI=1S/C16H16BrN3O/c1-10-6-15(19-9-14(10)17)20-16(21)13-8-18-7-11-4-2-3-5-12(11)13/h2-6,9,13,18H,7-8H2,1H3,(H,19,20,21)
InChIKeyZHFWFLKLFLGQBQ-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.98
Rot. Bonds2

About N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 79735984) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID79735984
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCc1cc(NC(=O)C2CNCc3ccccc32)ncc1Br
InChIInChI=1S/C16H16BrN3O/c1-10-6-15(19-9-14(10)17)20-16(21)13-8-18-7-11-4-2-3-5-12(11)13/h2-6,9,13,18H,7-8H2,1H3,(H,19,20,21)
InChIKeyZHFWFLKLFLGQBQ-UHFFFAOYSA-N
XLogP2.98
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 79735984) is N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is Cc1cc(NC(=O)C2CNCc3ccccc32)ncc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is ZHFWFLKLFLGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-10-6-15(19-9-14(10)17)20-16(21)13-8-18-7-11-4-2-3-5-12(11)13/h2-6,9,13,18H,7-8H2,1H3,(H,19,20,21).
What are the key properties of N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 79735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).