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

C22H28N2O2S — CID 26340342

IUPAC[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C22H28N2O2S/c25-22(18-8-11-26-15-18)24-9-3-5-17-13-23(10-7-20(17)24)14-19-12-16-4-1-2-6-21(16)27-19/h1-2,4,6,12,17-18,20H,3,5,7-11,13-15H2/t17-,18-,20+/m1/s1
InChIKeyGVNFVMZNMBHVOP-GGPKGHCWSA-N
MW384.55 g/mol
LogP3.75
Rot. Bonds3

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

[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 26340342) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID26340342
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C22H28N2O2S/c25-22(18-8-11-26-15-18)24-9-3-5-17-13-23(10-7-20(17)24)14-19-12-16-4-1-2-6-21(16)27-19/h1-2,4,6,12,17-18,20H,3,5,7-11,13-15H2/t17-,18-,20+/m1/s1
InChIKeyGVNFVMZNMBHVOP-GGPKGHCWSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 45219517
1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]ethanone
CID 26350267
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
2-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]acetamide
CID 97160286
(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56890722
[(2R)-2-naphthalen-1-ylpyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 95587901
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
(4aS,8aS)-6-(1-benzothiophen-2-ylmethyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110147137
methyl (2S)-4-(1-benzothiophen-2-ylmethyl)morpholine-2-carboxylate
CID 97159017

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone (CID 26340342) is [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is GVNFVMZNMBHVOP-GGPKGHCWSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-22(18-8-11-26-15-18)24-9-3-5-17-13-23(10-7-20(17)24)14-19-12-16-4-1-2-6-21(16)27-19/h1-2,4,6,12,17-18,20H,3,5,7-11,13-15H2/t17-,18-,20+/m1/s1.
What are the key properties of [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone?
[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 384.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 26340342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).