9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane

C25H36N4O2S — CID 166097408

IUPAC9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(-c3ccncc3)nc1)CC2
InChIInChI=1S/C25H36N4O2S/c1-24(2,3)8-15-28-16-9-25(10-17-28)11-18-29(19-12-25)32(30,31)22-4-5-23(27-20-22)21-6-13-26-14-7-21/h4-7,13-14,20H,8-12,15-19H2,1-3H3
InChIKeyKCCJQDKTYQQFDT-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.45
Rot. Bonds5

About 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane

9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 166097408) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane
PubChem CID166097408
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(-c3ccncc3)nc1)CC2
InChIInChI=1S/C25H36N4O2S/c1-24(2,3)8-15-28-16-9-25(10-17-28)11-18-29(19-12-25)32(30,31)22-4-5-23(27-20-22)21-6-13-26-14-7-21/h4-7,13-14,20H,8-12,15-19H2,1-3H3
InChIKeyKCCJQDKTYQQFDT-UHFFFAOYSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane (CID 166097408) is 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane is CC(C)(C)CCN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(-c3ccncc3)nc1)CC2.
What is the InChIKey of 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is KCCJQDKTYQQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-24(2,3)8-15-28-16-9-25(10-17-28)11-18-29(19-12-25)32(30,31)22-4-5-23(27-20-22)21-6-13-26-14-7-21/h4-7,13-14,20H,8-12,15-19H2,1-3H3.
What are the key properties of 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane?
9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 456.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutyl)-3-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 166097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).