3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride

C51H81ClN8O6S2 — CID 160916346

IUPAC3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H38N4O3S.C24H36N4O.CH3ClO2S.CH4/c1-33(31,32)26-17-9-13-23-25(30)29(24-14-8-7-12-22(24)27-23)21-15-18-28(19-16-21)20-10-5-3-2-4-6-11-20;25-16-8-12-22-24(29)28(23-13-7-6-11-21(23)26-22)20-14-17-27(18-15-20)19-9-4-2-1-3-5-10-19;1-5(2,3)4;/h7-8,12,14,20-21,26H,2-6,9-11,13,15-19H2,1H3;6-7,11,13,19-20H,1-5,8-10,12,14-18,25H2;1H3;1H4
InChIKeySRLJANRNALPHNJ-UHFFFAOYSA-N
MW1001.85 g/mol
LogP8.49
Rot. Bonds12

About 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride

3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride (PubChem CID 160916346) has the molecular formula C51H81ClN8O6S2 and a molecular weight of 1001.85 g/mol. Its IUPAC name is 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride.

Molecular Properties

Compound Name3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride
PubChem CID160916346
Molecular FormulaC51H81ClN8O6S2
Molecular Weight1001.85 g/mol
Exact Mass1000.54
IUPAC Name3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C25H38N4O3S.C24H36N4O.CH3ClO2S.CH4/c1-33(31,32)26-17-9-13-23-25(30)29(24-14-8-7-12-22(24)27-23)21-15-18-28(19-16-21)20-10-5-3-2-4-6-11-20;25-16-8-12-22-24(29)28(23-13-7-6-11-21(23)26-22)20-14-17-27(18-15-20)19-9-4-2-1-3-5-10-19;1-5(2,3)4;/h7-8,12,14,20-21,26H,2-6,9-11,13,15-19H2,1H3;6-7,11,13,19-20H,1-5,8-10,12,14-18,25H2;1H3;1H4
InChIKeySRLJANRNALPHNJ-UHFFFAOYSA-N
XLogP8.49
TPSA182.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.85
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride with MolForge

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Related Compounds

1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
CID 159717370
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
CID 59450939
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanal
CID 146238944
1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
1-(1-cyclooctylpiperidin-4-yl)-3-(2,3-dihydroindol-1-yl)quinoxalin-2-one
CID 59451001
N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
CID 59451251
2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid
CID 59450898
1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
CID 66827852

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride?
The IUPAC name of 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride (CID 160916346) is 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride.
What is the SMILES notation for 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride?
The canonical SMILES for 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride is C.CS(=O)(=O)Cl.CS(=O)(=O)NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.NCCCc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride?
The InChIKey is SRLJANRNALPHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3S.C24H36N4O.CH3ClO2S.CH4/c1-33(31,32)26-17-9-13-23-25(30)29(24-14-8-7-12-22(24)27-23)21-15-18-28(19-16-21)20-10-5-3-2-4-6-11-20;25-16-8-12-22-24(29)28(23-13-7-6-11-21(23)26-22)20-14-17-27(18-15-20)19-9-4-2-1-3-5-10-19;1-5(2,3)4;/h7-8,12,14,20-21,26H,2-6,9-11,13,15-19H2,1H3;6-7,11,13,19-20H,1-5,8-10,12,14-18,25H2;1H3;1H4.
What are the key properties of 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride?
3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride has a molecular weight of 1001.85 g/mol, XLogP of 8.49, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one;N-[3-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]propyl]methanesulfonamide;methane;methanesulfonyl chloride is sourced from PubChem (CID 160916346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).