7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C22H23N3O3 — CID 54729761

IUPAC7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCc1cc2c3c(c1)c(O)c(C(=O)Nc1ccncc1)c(=O)n3CCC2
InChIInChI=1S/C22H23N3O3/c1-2-3-5-14-12-15-6-4-11-25-19(15)17(13-14)20(26)18(22(25)28)21(27)24-16-7-9-23-10-8-16/h7-10,12-13,26H,2-6,11H2,1H3,(H,23,24,27)
InChIKeyMKRMHOFJQUJFDX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.64
Rot. Bonds5

About 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54729761) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54729761
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCc1cc2c3c(c1)c(O)c(C(=O)Nc1ccncc1)c(=O)n3CCC2
InChIInChI=1S/C22H23N3O3/c1-2-3-5-14-12-15-6-4-11-25-19(15)17(13-14)20(26)18(22(25)28)21(27)24-16-7-9-23-10-8-16/h7-10,12-13,26H,2-6,11H2,1H3,(H,23,24,27)
InChIKeyMKRMHOFJQUJFDX-UHFFFAOYSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54729761) is 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CCCCc1cc2c3c(c1)c(O)c(C(=O)Nc1ccncc1)c(=O)n3CCC2.
What is the InChIKey of 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is MKRMHOFJQUJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-3-5-14-12-15-6-4-11-25-19(15)17(13-14)20(26)18(22(25)28)21(27)24-16-7-9-23-10-8-16/h7-10,12-13,26H,2-6,11H2,1H3,(H,23,24,27).
What are the key properties of 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54729761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).