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

C24H32N2O3S — CID 126466116

IUPAC1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@@H]3CN(Cc4cccs4)CC[C@H]32)cc1OC
InChIInChI=1S/C24H32N2O3S/c1-28-22-9-7-18(15-23(22)29-2)8-10-24(27)26-12-3-5-19-16-25(13-11-21(19)26)17-20-6-4-14-30-20/h4,6-7,9,14-15,19,21H,3,5,8,10-13,16-17H2,1-2H3/t19-,21-/m1/s1
InChIKeyRHXGNFODENRFEG-TZIWHRDSSA-N
MW428.60 g/mol
LogP4.21
Rot. Bonds7

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

1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 126466116) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID126466116
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@@H]3CN(Cc4cccs4)CC[C@H]32)cc1OC
InChIInChI=1S/C24H32N2O3S/c1-28-22-9-7-18(15-23(22)29-2)8-10-24(27)26-12-3-5-19-16-25(13-11-21(19)26)17-20-6-4-14-30-20/h4,6-7,9,14-15,19,21H,3,5,8,10-13,16-17H2,1-2H3/t19-,21-/m1/s1
InChIKeyRHXGNFODENRFEG-TZIWHRDSSA-N
XLogP4.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261
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3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8833724
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
1-[(2S)-2-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 124948906
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (CID 126466116) is 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC[C@@H]3CN(Cc4cccs4)CC[C@H]32)cc1OC.
What is the InChIKey of 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is RHXGNFODENRFEG-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-28-22-9-7-18(15-23(22)29-2)8-10-24(27)26-12-3-5-19-16-25(13-11-21(19)26)17-20-6-4-14-30-20/h4,6-7,9,14-15,19,21H,3,5,8,10-13,16-17H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 428.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 126466116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).