3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide

C26H29N3O2 — CID 23544219

IUPAC3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1ncccc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C26H29N3O2/c30-24-12-11-22-18-29(16-13-21(22)17-24)19-23-10-6-15-27-25(23)26(31)28-14-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-12,15,17,30H,4-5,9,13-14,16,18-19H2,(H,28,31)
InChIKeyHOFCSHFQJKAEPG-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.10
Rot. Bonds8

About 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide

3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide (PubChem CID 23544219) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide
PubChem CID23544219
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide
SMILESO=C(NCCCCc1ccccc1)c1ncccc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C26H29N3O2/c30-24-12-11-22-18-29(16-13-21(22)17-24)19-23-10-6-15-27-25(23)26(31)28-14-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-12,15,17,30H,4-5,9,13-14,16,18-19H2,(H,28,31)
InChIKeyHOFCSHFQJKAEPG-UHFFFAOYSA-N
XLogP4.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The IUPAC name of 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide (CID 23544219) is 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide is O=C(NCCCCc1ccccc1)c1ncccc1CN1CCc2cc(O)ccc2C1.
What is the InChIKey of 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
The InChIKey is HOFCSHFQJKAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-24-12-11-22-18-29(16-13-21(22)17-24)19-23-10-6-15-27-25(23)26(31)28-14-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-12,15,17,30H,4-5,9,13-14,16,18-19H2,(H,28,31).
What are the key properties of 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide?
3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 23544219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).