N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

C23H31N3O3 — CID 71563150

IUPACN-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIInChI=1S/C23H31N3O3/c1-3-4-5-6-26-13-18(20(27)19-14(2)25-29-22(19)26)21(28)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,24,28)
InChIKeyBBFSXGGHVLOEMF-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.19
Rot. Bonds6

About N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 71563150) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
PubChem CID71563150
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIInChI=1S/C23H31N3O3/c1-3-4-5-6-26-13-18(20(27)19-14(2)25-29-22(19)26)21(28)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,24,28)
InChIKeyBBFSXGGHVLOEMF-UHFFFAOYSA-N
XLogP4.19
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.19
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 N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 71563150) is N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21.
What is the InChIKey of N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is BBFSXGGHVLOEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-4-5-6-26-13-18(20(27)19-14(2)25-29-22(19)26)21(28)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,24,28).
What are the key properties of N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-methyl-4-oxo-7-pentyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 71563150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).