benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide

C50H68N6O14S2 — CID 167685157

IUPACbenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide
SMILESC.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)C1=O.CC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C12OCCO2.CC1CNCC(CNS(C)(=O)=O)C1=O
InChIInChI=1S/C23H22N2O5.C18H26N2O6S.C8H16N2O3S.CH4/c1-15-11-24(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)26)13-25-21(27)18-9-5-6-10-19(18)22(25)28;1-14-11-20(17(21)24-13-15-6-4-3-5-7-15)12-16(10-19-27(2,22)23)18(14)25-8-9-26-18;1-6-3-9-4-7(8(6)11)5-10-14(2,12)13;/h2-10,15,17H,11-14H2,1H3;3-7,14,16,19H,8-13H2,1-2H3;6-7,9-10H,3-5H2,1-2H3;1H4
InChIKeyWCKHJNXUYOVOIA-UHFFFAOYSA-N
MW1041.26 g/mol
LogP3.54
Rot. Bonds12

About benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide

benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide (PubChem CID 167685157) has the molecular formula C50H68N6O14S2 and a molecular weight of 1041.26 g/mol. Its IUPAC name is benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Namebenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide
PubChem CID167685157
Molecular FormulaC50H68N6O14S2
Molecular Weight1041.26 g/mol
Exact Mass1040.42
IUPAC Namebenzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide
SMILESC.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)C1=O.CC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C12OCCO2.CC1CNCC(CNS(C)(=O)=O)C1=O
InChIInChI=1S/C23H22N2O5.C18H26N2O6S.C8H16N2O3S.CH4/c1-15-11-24(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)26)13-25-21(27)18-9-5-6-10-19(18)22(25)28;1-14-11-20(17(21)24-13-15-6-4-3-5-7-15)12-16(10-19-27(2,22)23)18(14)25-8-9-26-18;1-6-3-9-4-7(8(6)11)5-10-14(2,12)13;/h2-10,15,17H,11-14H2,1H3;3-7,14,16,19H,8-13H2,1-2H3;6-7,9-10H,3-5H2,1-2H3;1H4
InChIKeyWCKHJNXUYOVOIA-UHFFFAOYSA-N
XLogP3.54
TPSA253.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.26
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide with MolForge

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Related Compounds

benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
CID 139343837
benzyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-4-fluoro-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;N-[(4-fluoro-3-methyl-1,2,3,6-tetrahydropyridin-5-yl)methyl]methanesulfonamide;methane
CID 158110249
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate
CID 125499396
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl 6-(anilinomethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 20598083
N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol
CID 163694092
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide?
The IUPAC name of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide (CID 167685157) is benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide?
The canonical SMILES for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide is C.CC1CN(C(=O)OCc2ccccc2)CC(CN2C(=O)c3ccccc3C2=O)C1=O.CC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C12OCCO2.CC1CNCC(CNS(C)(=O)=O)C1=O.
What is the InChIKey of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide?
The InChIKey is WCKHJNXUYOVOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5.C18H26N2O6S.C8H16N2O3S.CH4/c1-15-11-24(23(29)30-14-16-7-3-2-4-8-16)12-17(20(15)26)13-25-21(27)18-9-5-6-10-19(18)22(25)28;1-14-11-20(17(21)24-13-15-6-4-3-5-7-15)12-16(10-19-27(2,22)23)18(14)25-8-9-26-18;1-6-3-9-4-7(8(6)11)5-10-14(2,12)13;/h2-10,15,17H,11-14H2,1H3;3-7,14,16,19H,8-13H2,1-2H3;6-7,9-10H,3-5H2,1-2H3;1H4.
What are the key properties of benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide?
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide has a molecular weight of 1041.26 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 167685157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).