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

C24H28N2O4S — CID 26332610

IUPAC1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(C(C)=O)s2)C1
InChIInChI=1S/C24H28N2O4S/c1-16(27)21-9-10-22(31-21)24(29)26-12-5-7-18-15-25(13-11-19(18)26)23(28)14-17-6-3-4-8-20(17)30-2/h3-4,6,8-10,18-19H,5,7,11-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyDJBBEVAHWHDROX-RTBURBONSA-N
MW440.57 g/mol
LogP3.66
Rot. Bonds5

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

1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 26332610) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID26332610
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(C(C)=O)s2)C1
InChIInChI=1S/C24H28N2O4S/c1-16(27)21-9-10-22(31-21)24(29)26-12-5-7-18-15-25(13-11-19(18)26)23(28)14-17-6-3-4-8-20(17)30-2/h3-4,6,8-10,18-19H,5,7,11-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyDJBBEVAHWHDROX-RTBURBONSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (CID 26332610) is 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(C(C)=O)s2)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is DJBBEVAHWHDROX-RTBURBONSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16(27)21-9-10-22(31-21)24(29)26-12-5-7-18-15-25(13-11-19(18)26)23(28)14-17-6-3-4-8-20(17)30-2/h3-4,6,8-10,18-19H,5,7,11-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 440.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 26332610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).