(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane

C21H37N5O3S — CID 125462310

IUPAC(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C21H37N5O3S/c1-18(2)15-24-9-11-25(12-10-24)19-4-13-29-21(14-19)5-7-26(8-6-21)30(27,28)20-16-23(3)17-22-20/h16-19H,4-15H2,1-3H3/t19-/m1/s1
InChIKeyMLHBTWRUQDJORB-LJQANCHMSA-N
MW439.63 g/mol
LogP1.40
Rot. Bonds5

About (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane

(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 125462310) has the molecular formula C21H37N5O3S and a molecular weight of 439.63 g/mol. Its IUPAC name is (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID125462310
Molecular FormulaC21H37N5O3S
Molecular Weight439.63 g/mol
Exact Mass439.26
IUPAC Name(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1
InChIInChI=1S/C21H37N5O3S/c1-18(2)15-24-9-11-25(12-10-24)19-4-13-29-21(14-19)5-7-26(8-6-21)30(27,28)20-16-23(3)17-22-20/h16-19H,4-15H2,1-3H3/t19-/m1/s1
InChIKeyMLHBTWRUQDJORB-LJQANCHMSA-N
XLogP1.40
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane (CID 125462310) is (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane is CC(C)CN1CCN([C@@H]2CCOC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)C2)CC1.
What is the InChIKey of (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is MLHBTWRUQDJORB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H37N5O3S/c1-18(2)15-24-9-11-25(12-10-24)19-4-13-29-21(14-19)5-7-26(8-6-21)30(27,28)20-16-23(3)17-22-20/h16-19H,4-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane?
(4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 439.63 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-(1-methylimidazol-4-yl)sulfonyl-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 125462310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).