N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide

C28H32N4O4S — CID 129106250

IUPACN-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
SMILESCOc1ccc2ncc(C#N)c(CCN(C)C3CCCC(NS(=O)c4ccc5c(c4)OCCO5)C3)c2c1
InChIInChI=1S/C28H32N4O4S/c1-32(11-10-24-19(17-29)18-30-26-8-6-22(34-2)15-25(24)26)21-5-3-4-20(14-21)31-37(33)23-7-9-27-28(16-23)36-13-12-35-27/h6-9,15-16,18,20-21,31H,3-5,10-14H2,1-2H3
InChIKeyGZQQOZDARGCRTM-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.98
Rot. Bonds8

About N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide

N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide (PubChem CID 129106250) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
PubChem CID129106250
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC NameN-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
SMILESCOc1ccc2ncc(C#N)c(CCN(C)C3CCCC(NS(=O)c4ccc5c(c4)OCCO5)C3)c2c1
InChIInChI=1S/C28H32N4O4S/c1-32(11-10-24-19(17-29)18-30-26-8-6-22(34-2)15-25(24)26)21-5-3-4-20(14-21)31-37(33)23-7-9-27-28(16-23)36-13-12-35-27/h6-9,15-16,18,20-21,31H,3-5,10-14H2,1-2H3
InChIKeyGZQQOZDARGCRTM-UHFFFAOYSA-N
XLogP3.98
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
ethane;6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
CID 143159612
6-methoxy-4-[2-[[2-methyl-3-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)propyl]-propylamino]ethyl]quinoline-3-carbonitrile
CID 143159613
N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
CID 142433735
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 11705599
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
6-(difluoromethoxy)-4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]quinoline-3-carbonitrile
CID 133437583
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide?
The IUPAC name of N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide (CID 129106250) is N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide.
What is the SMILES notation for N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide?
The canonical SMILES for N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide is COc1ccc2ncc(C#N)c(CCN(C)C3CCCC(NS(=O)c4ccc5c(c4)OCCO5)C3)c2c1.
What is the InChIKey of N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide?
The InChIKey is GZQQOZDARGCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-32(11-10-24-19(17-29)18-30-26-8-6-22(34-2)15-25(24)26)21-5-3-4-20(14-21)31-37(33)23-7-9-27-28(16-23)36-13-12-35-27/h6-9,15-16,18,20-21,31H,3-5,10-14H2,1-2H3.
What are the key properties of N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide?
N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide has a molecular weight of 520.66 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide is sourced from PubChem (CID 129106250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).