[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone

C18H28N2O3S — CID 135115277

IUPAC[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone
SMILESCCOCCN1CCC[C@]2(CO)CCN(C(=O)c3ccsc3)C[C@@H]12
InChIInChI=1S/C18H28N2O3S/c1-2-23-10-9-19-7-3-5-18(14-21)6-8-20(12-16(18)19)17(22)15-4-11-24-13-15/h4,11,13,16,21H,2-3,5-10,12,14H2,1H3/t16-,18-/m1/s1
InChIKeyAEPAMVRSESUCII-SJLPKXTDSA-N
MW352.50 g/mol
LogP2.07
Rot. Bonds6

About [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone

[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone (PubChem CID 135115277) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone
PubChem CID135115277
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone
SMILESCCOCCN1CCC[C@]2(CO)CCN(C(=O)c3ccsc3)C[C@@H]12
InChIInChI=1S/C18H28N2O3S/c1-2-23-10-9-19-7-3-5-18(14-21)6-8-20(12-16(18)19)17(22)15-4-11-24-13-15/h4,11,13,16,21H,2-3,5-10,12,14H2,1H3/t16-,18-/m1/s1
InChIKeyAEPAMVRSESUCII-SJLPKXTDSA-N
XLogP2.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154915629
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690
(3aS,8aS)-2-(2-methoxyethyl)-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124790409
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 135103232
1-[(4aS,8aS)-1-(2-hydroxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methoxyphenyl)ethanone
CID 135088854
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124803374
(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 156601702

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone (CID 135115277) is [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone is CCOCCN1CCC[C@]2(CO)CCN(C(=O)c3ccsc3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone?
The InChIKey is AEPAMVRSESUCII-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-2-23-10-9-19-7-3-5-18(14-21)6-8-20(12-16(18)19)17(22)15-4-11-24-13-15/h4,11,13,16,21H,2-3,5-10,12,14H2,1H3/t16-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone?
[(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone has a molecular weight of 352.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-(2-ethoxyethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 135115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).