5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C17H22N4O4 — CID 166022646

IUPAC5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(NC(=O)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H22N4O4/c18-14(22)11-7-13(9-19-8-11)20-15(23)16(24)21-6-5-17(25)4-2-1-3-12(17)10-21/h7-9,12,25H,1-6,10H2,(H2,18,22)(H,20,23)/t12-,17-/m1/s1
InChIKeySDJWNPCFGKVYDD-SJKOYZFVSA-N
MW346.39 g/mol
LogP0.27
Rot. Bonds2

About 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 166022646) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID166022646
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(NC(=O)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H22N4O4/c18-14(22)11-7-13(9-19-8-11)20-15(23)16(24)21-6-5-17(25)4-2-1-3-12(17)10-21/h7-9,12,25H,1-6,10H2,(H2,18,22)(H,20,23)/t12-,17-/m1/s1
InChIKeySDJWNPCFGKVYDD-SJKOYZFVSA-N
XLogP0.27
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 166022646) is 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is NC(=O)c1cncc(NC(=O)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c1.
What is the InChIKey of 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is SDJWNPCFGKVYDD-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-14(22)11-7-13(9-19-8-11)20-15(23)16(24)21-6-5-17(25)4-2-1-3-12(17)10-21/h7-9,12,25H,1-6,10H2,(H2,18,22)(H,20,23)/t12-,17-/m1/s1.
What are the key properties of 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 166022646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).