4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

C17H27N3O4S — CID 91917997

IUPAC4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)c1
InChIInChI=1S/C17H27N3O4S/c1-19-11-16(18-13-19)25(21,22)20-7-5-17(6-8-20)10-15(4-9-24-17)23-12-14-2-3-14/h11,13-15H,2-10,12H2,1H3
InChIKeyIHGLHAPYECJCNK-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.55
Rot. Bonds5

About 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91917997) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91917997
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)c1
InChIInChI=1S/C17H27N3O4S/c1-19-11-16(18-13-19)25(21,22)20-7-5-17(6-8-20)10-15(4-9-24-17)23-12-14-2-3-14/h11,13-15H,2-10,12H2,1H3
InChIKeyIHGLHAPYECJCNK-UHFFFAOYSA-N
XLogP1.55
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 91917997) is 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is Cn1cnc(S(=O)(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)c1.
What is the InChIKey of 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is IHGLHAPYECJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-19-11-16(18-13-19)25(21,22)20-7-5-17(6-8-20)10-15(4-9-24-17)23-12-14-2-3-14/h11,13-15H,2-10,12H2,1H3.
What are the key properties of 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 369.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).