3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone

C26H28N2O3S — CID 58211712

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCCC2CCCCC21
InChIInChI=1S/C26H28N2O3S/c29-26(28-17-7-11-20-9-2-4-15-24(20)28)23-14-6-12-21(27-23)18-32(30,31)25-16-5-10-19-8-1-3-13-22(19)25/h1,3,5-6,8,10,12-14,16,20,24H,2,4,7,9,11,15,17-18H2
InChIKeyOELGWFRMEHXDSV-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.00
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone (PubChem CID 58211712) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
PubChem CID58211712
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCCC2CCCCC21
InChIInChI=1S/C26H28N2O3S/c29-26(28-17-7-11-20-9-2-4-15-24(20)28)23-14-6-12-21(27-23)18-32(30,31)25-16-5-10-19-8-1-3-13-22(19)25/h1,3,5-6,8,10,12-14,16,20,24H,2,4,7,9,11,15,17-18H2
InChIKeyOELGWFRMEHXDSV-UHFFFAOYSA-N
XLogP5.00
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone (CID 58211712) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone is O=C(c1cccc(CS(=O)(=O)c2cccc3ccccc23)n1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
The InChIKey is OELGWFRMEHXDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c29-26(28-17-7-11-20-9-2-4-15-24(20)28)23-14-6-12-21(27-23)18-32(30,31)25-16-5-10-19-8-1-3-13-22(19)25/h1,3,5-6,8,10,12-14,16,20,24H,2,4,7,9,11,15,17-18H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone has a molecular weight of 448.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58211712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).