1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

C19H22N2O4S — CID 128595759

IUPAC1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CC4C5C=CC(O5)C4C3)ccc21
InChIInChI=1S/C19H22N2O4S/c1-26(23,24)21-8-2-3-12-9-13(4-5-16(12)21)19(22)20-10-14-15(11-20)18-7-6-17(14)25-18/h4-7,9,14-15,17-18H,2-3,8,10-11H2,1H3
InChIKeyKZPBRHJKOXSBFS-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.42
Rot. Bonds2

About 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (PubChem CID 128595759) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
PubChem CID128595759
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CC4C5C=CC(O5)C4C3)ccc21
InChIInChI=1S/C19H22N2O4S/c1-26(23,24)21-8-2-3-12-9-13(4-5-16(12)21)19(22)20-10-14-15(11-20)18-7-6-17(14)25-18/h4-7,9,14-15,17-18H,2-3,8,10-11H2,1H3
InChIKeyKZPBRHJKOXSBFS-UHFFFAOYSA-N
XLogP1.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)morpholin-2-yl]acetic acid
CID 119248398
(3-aminopiperidin-1-yl)-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119378639
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[(2R,5R)-2,5-dimethylmorpholin-4-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 94021130

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The IUPAC name of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (CID 128595759) is 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is CS(=O)(=O)N1CCCc2cc(C(=O)N3CC4C5C=CC(O5)C4C3)ccc21.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The InChIKey is KZPBRHJKOXSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26(23,24)21-8-2-3-12-9-13(4-5-16(12)21)19(22)20-10-14-15(11-20)18-7-6-17(14)25-18/h4-7,9,14-15,17-18H,2-3,8,10-11H2,1H3.
What are the key properties of 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone has a molecular weight of 374.46 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is sourced from PubChem (CID 128595759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).