1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one

C22H36N2O3S — CID 66794682

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCC2CCCCC21
InChIInChI=1S/C22H36N2O3S/c25-22(23-15-5-10-18-8-1-3-12-20(18)23)14-7-17-28(26,27)24-16-6-11-19-9-2-4-13-21(19)24/h13,18-20H,1-12,14-17H2
InChIKeyVVRBPSSCWDGYCV-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.06
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one (PubChem CID 66794682) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one
PubChem CID66794682
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCC2CCCCC21
InChIInChI=1S/C22H36N2O3S/c25-22(23-15-5-10-18-8-1-3-12-20(18)23)14-7-17-28(26,27)24-16-6-11-19-9-2-4-13-21(19)24/h13,18-20H,1-12,14-17H2
InChIKeyVVRBPSSCWDGYCV-UHFFFAOYSA-N
XLogP4.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one (CID 66794682) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one is O=C(CCCS(=O)(=O)N1CCCC2CCCC=C21)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one?
The InChIKey is VVRBPSSCWDGYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c25-22(23-15-5-10-18-8-1-3-12-20(18)23)14-7-17-28(26,27)24-16-6-11-19-9-2-4-13-21(19)24/h13,18-20H,1-12,14-17H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one has a molecular weight of 408.61 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)butan-1-one is sourced from PubChem (CID 66794682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).