[(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

C24H30N2OS — CID 45219517

IUPAC[(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
SMILESO=C(C1CC=CCC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C24H30N2OS/c27-24(18-7-2-1-3-8-18)26-13-6-10-20-16-25(14-12-22(20)26)17-21-15-19-9-4-5-11-23(19)28-21/h1-2,4-5,9,11,15,18,20,22H,3,6-8,10,12-14,16-17H2/t18?,20-,22+/m1/s1
InChIKeyMVXYJICCKWAGFT-DLJNSJNUSA-N
MW394.58 g/mol
LogP5.07
Rot. Bonds3

About [(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

[(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 (PubChem CID 45219517) has the molecular formula C24H30N2OS and a molecular weight of 394.58 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]-cyclohex-3-en-1-ylmethanone.

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]-cyclohex-3-en-1-ylmethanone
PubChem CID45219517
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name[(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
SMILESO=C(C1CC=CCC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21
InChIInChI=1S/C24H30N2OS/c27-24(18-7-2-1-3-8-18)26-13-6-10-20-16-25(14-12-22(20)26)17-21-15-19-9-4-5-11-23(19)28-21/h1-2,4-5,9,11,15,18,20,22H,3,6-8,10,12-14,16-17H2/t18?,20-,22+/m1/s1
InChIKeyMVXYJICCKWAGFT-DLJNSJNUSA-N
XLogP5.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 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]-[(3R)-oxolan-3-yl]methanone
CID 26340342
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
2-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]acetamide
CID 97160286
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
(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
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
(6S)-1-(1-benzothiophen-2-ylmethyl)-4-methyl-1,4-diazepane-6-carboxamide
CID 124970979
(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
cyclohex-3-en-1-yl-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 55169525
1-(1-benzothiophen-2-ylmethyl)-3-(1H-pyrazol-5-yl)piperidine
CID 126464915
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]-cyclohex-3-en-1-ylmethanone?
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]-cyclohex-3-en-1-ylmethanone (CID 45219517) is [(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.
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]-cyclohex-3-en-1-ylmethanone?
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]-cyclohex-3-en-1-ylmethanone is O=C(C1CC=CCC1)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]-cyclohex-3-en-1-ylmethanone?
The InChIKey is MVXYJICCKWAGFT-DLJNSJNUSA-N. The full InChI is InChI=1S/C24H30N2OS/c27-24(18-7-2-1-3-8-18)26-13-6-10-20-16-25(14-12-22(20)26)17-21-15-19-9-4-5-11-23(19)28-21/h1-2,4-5,9,11,15,18,20,22H,3,6-8,10,12-14,16-17H2/t18?,20-,22+/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]-cyclohex-3-en-1-ylmethanone?
[(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 has a molecular weight of 394.58 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-cyclohex-3-en-1-ylmethanone is sourced from PubChem (CID 45219517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).