6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide

C25H28N4O2 — CID 127039588

IUPAC6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIInChI=1S/C25H28N4O2/c1-3-4-14-31-22-10-8-21-17-29(13-12-19(21)15-22)24-11-9-20(16-26-24)25(30)28-23-7-5-6-18(2)27-23/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,27,28,30)
InChIKeyLSWFZOHMOACHFR-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.78
Rot. Bonds7

About 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide

6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide (PubChem CID 127039588) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
PubChem CID127039588
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
InChIInChI=1S/C25H28N4O2/c1-3-4-14-31-22-10-8-21-17-29(13-12-19(21)15-22)24-11-9-20(16-26-24)25(30)28-23-7-5-6-18(2)27-23/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,27,28,30)
InChIKeyLSWFZOHMOACHFR-UHFFFAOYSA-N
XLogP4.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide (CID 127039588) is 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide is CCCCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2.
What is the InChIKey of 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide?
The InChIKey is LSWFZOHMOACHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-4-14-31-22-10-8-21-17-29(13-12-19(21)15-22)24-11-9-20(16-26-24)25(30)28-23-7-5-6-18(2)27-23/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,27,28,30).
What are the key properties of 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide?
6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-butoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 127039588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).