[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate

C24H34N2O7S — CID 22110025

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1
InChIInChI=1S/C24H34N2O7S/c1-17-6-10-25(11-7-17)23(27)18(2)33-24(28)19-8-12-26(13-9-19)34(29,30)20-4-5-21-22(16-20)32-15-3-14-31-21/h4-5,16-19H,3,6-15H2,1-2H3
InChIKeyOEHRTBKVFZFIQT-UHFFFAOYSA-N
MW494.61 g/mol
LogP2.44
Rot. Bonds5

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 22110025) has the molecular formula C24H34N2O7S and a molecular weight of 494.61 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
PubChem CID22110025
Molecular FormulaC24H34N2O7S
Molecular Weight494.61 g/mol
Exact Mass494.21
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1
InChIInChI=1S/C24H34N2O7S/c1-17-6-10-25(11-7-17)23(27)18(2)33-24(28)19-8-12-26(13-9-19)34(29,30)20-4-5-21-22(16-20)32-15-3-14-31-21/h4-5,16-19H,3,6-15H2,1-2H3
InChIKeyOEHRTBKVFZFIQT-UHFFFAOYSA-N
XLogP2.44
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557851
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 124825743
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 51729748
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 45354438
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 55310477
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate (CID 22110025) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate is CC1CCN(C(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is OEHRTBKVFZFIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O7S/c1-17-6-10-25(11-7-17)23(27)18(2)33-24(28)19-8-12-26(13-9-19)34(29,30)20-4-5-21-22(16-20)32-15-3-14-31-21/h4-5,16-19H,3,6-15H2,1-2H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 22110025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).