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

C16H24N2O2S — CID 135112798

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C16H24N2O2S/c1-17-6-2-4-16(12-19)5-7-18(10-14(16)17)15(20)9-13-3-8-21-11-13/h3,8,11,14,19H,2,4-7,9-10,12H2,1H3/t14-,16-/m1/s1
InChIKeyOHROWSNTHXCTHE-GDBMZVCRSA-N
MW308.45 g/mol
LogP1.60
Rot. Bonds3

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

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone (PubChem CID 135112798) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
PubChem CID135112798
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)Cc3ccsc3)C[C@@H]12
InChIInChI=1S/C16H24N2O2S/c1-17-6-2-4-16(12-19)5-7-18(10-14(16)17)15(20)9-13-3-8-21-11-13/h3,8,11,14,19H,2,4-7,9-10,12H2,1H3/t14-,16-/m1/s1
InChIKeyOHROWSNTHXCTHE-GDBMZVCRSA-N
XLogP1.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
CID 135088613
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
[(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
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 135108380
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
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
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
CID 135092043
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 135109176
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 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) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone is CN1CCC[C@]2(CO)CCN(C(=O)Cc3ccsc3)C[C@@H]12.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is OHROWSNTHXCTHE-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17-6-2-4-16(12-19)5-7-18(10-14(16)17)15(20)9-13-3-8-21-11-13/h3,8,11,14,19H,2,4-7,9-10,12H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 308.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 135112798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).