(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate

C38H48N2O13S — CID 69143275

IUPAC(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc2c(c1)OCCO2.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C20H32N2O4S.C18H14O8.H2O/c1-4-21(15-17-7-9-22(10-8-17)27(3,23)24)16(2)13-18-5-6-19-20(14-18)26-12-11-25-19;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h5-6,14,16-17H,4,7-13,15H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1
InChIKeyDXEXPGWYELYIBO-LCGSRETQSA-N
MW772.87 g/mol
LogP3.16
Rot. Bonds14

About (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate (PubChem CID 69143275) has the molecular formula C38H48N2O13S and a molecular weight of 772.87 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
PubChem CID69143275
Molecular FormulaC38H48N2O13S
Molecular Weight772.87 g/mol
Exact Mass772.29
IUPAC Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc2c(c1)OCCO2.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C20H32N2O4S.C18H14O8.H2O/c1-4-21(15-17-7-9-22(10-8-17)27(3,23)24)16(2)13-18-5-6-19-20(14-18)26-12-11-25-19;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h5-6,14,16-17H,4,7-13,15H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1
InChIKeyDXEXPGWYELYIBO-LCGSRETQSA-N
XLogP3.16
TPSA217.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144308
1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 69142040
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
N-[3-[2-[ethyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]propyl]phenyl]furan-2-carboxamide
CID 18352993
3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one
CID 54502007
N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352870
cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
CID 18352960
[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 70214315
[4-[[1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-yl-propylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 18352938
N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 18353029
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate (CID 69143275) is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate is CCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1ccc2c(c1)OCCO2.O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate?
The InChIKey is DXEXPGWYELYIBO-LCGSRETQSA-N. The full InChI is InChI=1S/C20H32N2O4S.C18H14O8.H2O/c1-4-21(15-17-7-9-22(10-8-17)27(3,23)24)16(2)13-18-5-6-19-20(14-18)26-12-11-25-19;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h5-6,14,16-17H,4,7-13,15H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22);1H2/t;13-,14-;/m.1./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate?
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate has a molecular weight of 772.87 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate is sourced from PubChem (CID 69143275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).