5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one

C26H29N3O4 — CID 157309132

IUPAC5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)cc1.Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCCN)cc1
InChIInChI=1S/C17H19N3O2.C9H10O2/c1-12-16(10-14(11-19)17(21)20-12)13-4-6-15(7-5-13)22-9-3-2-8-18;1-7(10)6-8-2-4-9(11)5-3-8/h4-7,10H,2-3,8-9,18H2,1H3,(H,20,21);2-5,11H,6H2,1H3
InChIKeyBCVIKOQYWHQIBJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.86
Rot. Bonds8

About 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one

5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one (PubChem CID 157309132) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one
PubChem CID157309132
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)cc1.Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCCN)cc1
InChIInChI=1S/C17H19N3O2.C9H10O2/c1-12-16(10-14(11-19)17(21)20-12)13-4-6-15(7-5-13)22-9-3-2-8-18;1-7(10)6-8-2-4-9(11)5-3-8/h4-7,10H,2-3,8-9,18H2,1H3,(H,20,21);2-5,11H,6H2,1H3
InChIKeyBCVIKOQYWHQIBJ-UHFFFAOYSA-N
XLogP3.86
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one?
The IUPAC name of 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one (CID 157309132) is 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one?
The canonical SMILES for 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one is CC(=O)Cc1ccc(O)cc1.Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCCN)cc1.
What is the InChIKey of 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one?
The InChIKey is BCVIKOQYWHQIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C9H10O2/c1-12-16(10-14(11-19)17(21)20-12)13-4-6-15(7-5-13)22-9-3-2-8-18;1-7(10)6-8-2-4-9(11)5-3-8/h4-7,10H,2-3,8-9,18H2,1H3,(H,20,21);2-5,11H,6H2,1H3.
What are the key properties of 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one?
5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 157309132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).