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

C19H24N2OS — CID 126467047

IUPAC1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C19H24N2OS/c1-14(22)21-9-4-6-16-12-20(10-8-18(16)21)13-17-11-15-5-2-3-7-19(15)23-17/h2-3,5,7,11,16,18H,4,6,8-10,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyUWWPBYOIQXIKKL-AEFFLSMTSA-N
MW328.48 g/mol
LogP3.73
Rot. Bonds2

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

1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone (PubChem CID 126467047) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
PubChem CID126467047
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C19H24N2OS/c1-14(22)21-9-4-6-16-12-20(10-8-18(16)21)13-17-11-15-5-2-3-7-19(15)23-17/h2-3,5,7,11,16,18H,4,6,8-10,12-13H2,1H3/t16-,18+/m1/s1
InChIKeyUWWPBYOIQXIKKL-AEFFLSMTSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone (CID 126467047) is 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone?
The InChIKey is UWWPBYOIQXIKKL-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-14(22)21-9-4-6-16-12-20(10-8-18(16)21)13-17-11-15-5-2-3-7-19(15)23-17/h2-3,5,7,11,16,18H,4,6,8-10,12-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone?
1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone has a molecular weight of 328.48 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 126467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).