1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone

C20H26N2O2S — CID 135118824

IUPAC1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(CO)CCCN(Cc3csc4ccccc34)[C@@H]2C1
InChIInChI=1S/C20H26N2O2S/c1-15(24)21-10-8-20(14-23)7-4-9-22(19(20)12-21)11-16-13-25-18-6-3-2-5-17(16)18/h2-3,5-6,13,19,23H,4,7-12,14H2,1H3/t19-,20-/m1/s1
InChIKeySNQBGCZGSYRLDR-WOJBJXKFSA-N
MW358.51 g/mol
LogP3.10
Rot. Bonds3

About 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone

1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone (PubChem CID 135118824) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
PubChem CID135118824
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(CO)CCCN(Cc3csc4ccccc34)[C@@H]2C1
InChIInChI=1S/C20H26N2O2S/c1-15(24)21-10-8-20(14-23)7-4-9-22(19(20)12-21)11-16-13-25-18-6-3-2-5-17(16)18/h2-3,5-6,13,19,23H,4,7-12,14H2,1H3/t19-,20-/m1/s1
InChIKeySNQBGCZGSYRLDR-WOJBJXKFSA-N
XLogP3.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone (CID 135118824) is 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone is CC(=O)N1CC[C@@]2(CO)CCCN(Cc3csc4ccccc34)[C@@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The InChIKey is SNQBGCZGSYRLDR-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15(24)21-10-8-20(14-23)7-4-9-22(19(20)12-21)11-16-13-25-18-6-3-2-5-17(16)18/h2-3,5-6,13,19,23H,4,7-12,14H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone is sourced from PubChem (CID 135118824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).