[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone

C17H28N4O — CID 110133599

IUPAC[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone
SMILESCCCCc1cc(C(=O)N2CCC[C@]3(C)NCCC[C@@H]23)n[nH]1
InChIInChI=1S/C17H28N4O/c1-3-4-7-13-12-14(20-19-13)16(22)21-11-6-9-17(2)15(21)8-5-10-18-17/h12,15,18H,3-11H2,1-2H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyLBJOFYFGELDOPJ-WBVHZDCISA-N
MW304.44 g/mol
LogP2.50
Rot. Bonds4

About [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone

[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone (PubChem CID 110133599) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone
PubChem CID110133599
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone
SMILESCCCCc1cc(C(=O)N2CCC[C@]3(C)NCCC[C@@H]23)n[nH]1
InChIInChI=1S/C17H28N4O/c1-3-4-7-13-12-14(20-19-13)16(22)21-11-6-9-17(2)15(21)8-5-10-18-17/h12,15,18H,3-11H2,1-2H3,(H,19,20)/t15-,17+/m1/s1
InChIKeyLBJOFYFGELDOPJ-WBVHZDCISA-N
XLogP2.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone (CID 110133599) is [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone is CCCCc1cc(C(=O)N2CCC[C@]3(C)NCCC[C@@H]23)n[nH]1.
What is the InChIKey of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone?
The InChIKey is LBJOFYFGELDOPJ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-4-7-13-12-14(20-19-13)16(22)21-11-6-9-17(2)15(21)8-5-10-18-17/h12,15,18H,3-11H2,1-2H3,(H,19,20)/t15-,17+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone?
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone has a molecular weight of 304.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 110133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).