1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone

C19H28N2O4 — CID 110141356

IUPAC1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C19H28N2O4/c1-19-10-6-12-21(16(19)9-5-11-20-19)17(22)13-25-18-14(23-2)7-4-8-15(18)24-3/h4,7-8,16,20H,5-6,9-13H2,1-3H3/t16-,19+/m1/s1
InChIKeyGGQBCPXXHJKMBY-APWZRJJASA-N
MW348.44 g/mol
LogP2.22
Rot. Bonds5

About 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone (PubChem CID 110141356) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
PubChem CID110141356
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
SMILESCOc1cccc(OC)c1OCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12
InChIInChI=1S/C19H28N2O4/c1-19-10-6-12-21(16(19)9-5-11-20-19)17(22)13-25-18-14(23-2)7-4-8-15(18)24-3/h4,7-8,16,20H,5-6,9-13H2,1-3H3/t16-,19+/m1/s1
InChIKeyGGQBCPXXHJKMBY-APWZRJJASA-N
XLogP2.22
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone (CID 110141356) is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone is COc1cccc(OC)c1OCC(=O)N1CCC[C@]2(C)NCCC[C@@H]12.
What is the InChIKey of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
The InChIKey is GGQBCPXXHJKMBY-APWZRJJASA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19-10-6-12-21(16(19)9-5-11-20-19)17(22)13-25-18-14(23-2)7-4-8-15(18)24-3/h4,7-8,16,20H,5-6,9-13H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone?
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone has a molecular weight of 348.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone is sourced from PubChem (CID 110141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).