2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide

C29H28N4O4 — CID 167777959

IUPAC2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide
SMILESO=C(NC1CCC2CN(C(=O)c3cnoc3-c3ccccc3)CCC2C1)c1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C29H28N4O4/c34-26-12-11-22-23(7-4-8-25(22)32-26)28(35)31-21-10-9-20-17-33(14-13-19(20)15-21)29(36)24-16-30-37-27(24)18-5-2-1-3-6-18/h1-8,11-12,16,19-21H,9-10,13-15,17H2,(H,31,35)(H,32,34)
InChIKeyBQXRRGIAFUCKRB-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.24
Rot. Bonds4

About 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide

2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide (PubChem CID 167777959) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide
PubChem CID167777959
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide
SMILESO=C(NC1CCC2CN(C(=O)c3cnoc3-c3ccccc3)CCC2C1)c1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C29H28N4O4/c34-26-12-11-22-23(7-4-8-25(22)32-26)28(35)31-21-10-9-20-17-33(14-13-19(20)15-21)29(36)24-16-30-37-27(24)18-5-2-1-3-6-18/h1-8,11-12,16,19-21H,9-10,13-15,17H2,(H,31,35)(H,32,34)
InChIKeyBQXRRGIAFUCKRB-UHFFFAOYSA-N
XLogP4.24
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide?
The IUPAC name of 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide (CID 167777959) is 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide.
What is the SMILES notation for 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide?
The canonical SMILES for 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide is O=C(NC1CCC2CN(C(=O)c3cnoc3-c3ccccc3)CCC2C1)c1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide?
The InChIKey is BQXRRGIAFUCKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-26-12-11-22-23(7-4-8-25(22)32-26)28(35)31-21-10-9-20-17-33(14-13-19(20)15-21)29(36)24-16-30-37-27(24)18-5-2-1-3-6-18/h1-8,11-12,16,19-21H,9-10,13-15,17H2,(H,31,35)(H,32,34).
What are the key properties of 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide?
2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-(5-phenyl-1,2-oxazole-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-1H-quinoline-5-carboxamide is sourced from PubChem (CID 167777959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).