1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol

C34H42N6O6S2 — CID 161314007

IUPAC1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CCC(C2c3ccccc3-c3cncn32)C(O)C1.CCS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)C1
InChIInChI=1S/2C17H21N3O3S/c1-2-24(22,23)19-8-7-16(21)14(10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17;1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h2*3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3
InChIKeyVJGKEBGETOMTIV-UHFFFAOYSA-N
MW694.88 g/mol
LogP2.97
Rot. Bonds6

About 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol

1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (PubChem CID 161314007) has the molecular formula C34H42N6O6S2 and a molecular weight of 694.88 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
PubChem CID161314007
Molecular FormulaC34H42N6O6S2
Molecular Weight694.88 g/mol
Exact Mass694.26
IUPAC Name1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CCC(C2c3ccccc3-c3cncn32)C(O)C1.CCS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)C1
InChIInChI=1S/2C17H21N3O3S/c1-2-24(22,23)19-8-7-16(21)14(10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17;1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h2*3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3
InChIKeyVJGKEBGETOMTIV-UHFFFAOYSA-N
XLogP2.97
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.88
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The IUPAC name of 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (CID 161314007) is 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.
What is the SMILES notation for 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The canonical SMILES for 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is CCS(=O)(=O)N1CCC(C2c3ccccc3-c3cncn32)C(O)C1.CCS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)C1.
What is the InChIKey of 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The InChIKey is VJGKEBGETOMTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21N3O3S/c1-2-24(22,23)19-8-7-16(21)14(10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17;1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h2*3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol has a molecular weight of 694.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is sourced from PubChem (CID 161314007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).