(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane

C16H27N3O4S — CID 97451872

IUPAC(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCC(C)OC[C@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C16H27N3O4S/c1-13(2)22-10-14-5-4-6-16(14)11-19(7-8-23-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyPBIPPFUBIYGQKN-ZBFHGGJFSA-N
MW357.48 g/mol
LogP1.40
Rot. Bonds5

About (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane

(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97451872) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID97451872
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCC(C)OC[C@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C16H27N3O4S/c1-13(2)22-10-14-5-4-6-16(14)11-19(7-8-23-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyPBIPPFUBIYGQKN-ZBFHGGJFSA-N
XLogP1.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane (CID 97451872) is (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane is CC(C)OC[C@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2.
What is the InChIKey of (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is PBIPPFUBIYGQKN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-13(2)22-10-14-5-4-6-16(14)11-19(7-8-23-16)24(20,21)15-9-18(3)12-17-15/h9,12-14H,4-8,10-11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 357.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97451872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).