1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone

C22H28N2O2S — CID 126466433

IUPAC1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@@H]3CN(Cc4ccsc4)CC[C@H]32)c1
InChIInChI=1S/C22H28N2O2S/c1-26-20-6-2-4-17(12-20)13-22(25)24-9-3-5-19-15-23(10-7-21(19)24)14-18-8-11-27-16-18/h2,4,6,8,11-12,16,19,21H,3,5,7,9-10,13-15H2,1H3/t19-,21-/m1/s1
InChIKeyFWGOUGJRJNGXPZ-TZIWHRDSSA-N
MW384.54 g/mol
LogP3.81
Rot. Bonds5

About 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 126466433) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID126466433
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC[C@@H]3CN(Cc4ccsc4)CC[C@H]32)c1
InChIInChI=1S/C22H28N2O2S/c1-26-20-6-2-4-17(12-20)13-22(25)24-9-3-5-19-15-23(10-7-21(19)24)14-18-8-11-27-16-18/h2,4,6,8,11-12,16,19,21H,3,5,7,9-10,13-15H2,1H3/t19-,21-/m1/s1
InChIKeyFWGOUGJRJNGXPZ-TZIWHRDSSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 126465227
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 126466991
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(4aR,8aR)-1-(3-methylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 126467390
1-[(4aR,8aR)-6-[(E)-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-thiophen-3-ylethanone
CID 126464611
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92599900
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 126466433) is 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC[C@@H]3CN(Cc4ccsc4)CC[C@H]32)c1.
What is the InChIKey of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is FWGOUGJRJNGXPZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-26-20-6-2-4-17(12-20)13-22(25)24-9-3-5-19-15-23(10-7-21(19)24)14-18-8-11-27-16-18/h2,4,6,8,11-12,16,19,21H,3,5,7,9-10,13-15H2,1H3/t19-,21-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 384.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 126466433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).