(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride

C16H27Cl2N3O3S — CID 171316997

IUPAC(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
SMILESCS(=O)(=O)Cc1ccc(N2CCC[C@]3(CNCC[C@@H]3O)C2)nc1.Cl.Cl
InChIInChI=1S/C16H25N3O3S.2ClH/c1-23(21,22)10-13-3-4-15(18-9-13)19-8-2-6-16(12-19)11-17-7-5-14(16)20;;/h3-4,9,14,17,20H,2,5-8,10-12H2,1H3;2*1H/t14-,16-;;/m0../s1
InChIKeyIFFWLTAZTPURPG-UQUANJBCSA-N
MW412.38 g/mol
LogP1.41
Rot. Bonds3

About (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride

(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride (PubChem CID 171316997) has the molecular formula C16H27Cl2N3O3S and a molecular weight of 412.38 g/mol. Its IUPAC name is (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride.

Molecular Properties

Compound Name(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
PubChem CID171316997
Molecular FormulaC16H27Cl2N3O3S
Molecular Weight412.38 g/mol
Exact Mass411.12
IUPAC Name(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
SMILESCS(=O)(=O)Cc1ccc(N2CCC[C@]3(CNCC[C@@H]3O)C2)nc1.Cl.Cl
InChIInChI=1S/C16H25N3O3S.2ClH/c1-23(21,22)10-13-3-4-15(18-9-13)19-8-2-6-16(12-19)11-17-7-5-14(16)20;;/h3-4,9,14,17,20H,2,5-8,10-12H2,1H3;2*1H/t14-,16-;;/m0../s1
InChIKeyIFFWLTAZTPURPG-UQUANJBCSA-N
XLogP1.41
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The IUPAC name of (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride (CID 171316997) is (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride.
What is the SMILES notation for (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The canonical SMILES for (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride is CS(=O)(=O)Cc1ccc(N2CCC[C@]3(CNCC[C@@H]3O)C2)nc1.Cl.Cl.
What is the InChIKey of (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The InChIKey is IFFWLTAZTPURPG-UQUANJBCSA-N. The full InChI is InChI=1S/C16H25N3O3S.2ClH/c1-23(21,22)10-13-3-4-15(18-9-13)19-8-2-6-16(12-19)11-17-7-5-14(16)20;;/h3-4,9,14,17,20H,2,5-8,10-12H2,1H3;2*1H/t14-,16-;;/m0../s1.
What are the key properties of (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
(6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride has a molecular weight of 412.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11S)-2-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride is sourced from PubChem (CID 171316997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).