3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone

C27H30N2O2S — CID 58210590

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCC3CCCCC32)n1)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O2S/c1-32(31,26-17-6-11-20-9-2-4-14-23(20)26)19-22-13-7-15-24(28-22)27(30)29-18-8-12-21-10-3-5-16-25(21)29/h2,4,6-7,9,11,13-15,17,21,25H,1,3,5,8,10,12,16,18-19H2
InChIKeyATXGLXLRNXGMJH-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.31
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone (PubChem CID 58210590) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
PubChem CID58210590
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCC3CCCCC32)n1)c1cccc2ccccc12
InChIInChI=1S/C27H30N2O2S/c1-32(31,26-17-6-11-20-9-2-4-14-23(20)26)19-22-13-7-15-24(28-22)27(30)29-18-8-12-21-10-3-5-16-25(21)29/h2,4,6-7,9,11,13-15,17,21,25H,1,3,5,8,10,12,16,18-19H2
InChIKeyATXGLXLRNXGMJH-UHFFFAOYSA-N
XLogP5.31
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone (CID 58210590) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone is C=S(=O)(Cc1cccc(C(=O)N2CCCC3CCCCC32)n1)c1cccc2ccccc12.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The InChIKey is ATXGLXLRNXGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-32(31,26-17-6-11-20-9-2-4-14-23(20)26)19-22-13-7-15-24(28-22)27(30)29-18-8-12-21-10-3-5-16-25(21)29/h2,4,6-7,9,11,13-15,17,21,25H,1,3,5,8,10,12,16,18-19H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone has a molecular weight of 446.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).