(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C21H29N3O2 — CID 154564933

IUPAC(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESO[C@H]1C[C@H](c2ccccc2)OC2(CCN(CCCn3ccnc3)CC2)C1
InChIInChI=1S/C21H29N3O2/c25-19-15-20(18-5-2-1-3-6-18)26-21(16-19)7-12-23(13-8-21)10-4-11-24-14-9-22-17-24/h1-3,5-6,9,14,17,19-20,25H,4,7-8,10-13,15-16H2/t19-,20+/m0/s1
InChIKeyRFAIWVPIXRUSRT-VQTJNVASSA-N
MW355.48 g/mol
LogP3.02
Rot. Bonds5

About (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154564933) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154564933
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESO[C@H]1C[C@H](c2ccccc2)OC2(CCN(CCCn3ccnc3)CC2)C1
InChIInChI=1S/C21H29N3O2/c25-19-15-20(18-5-2-1-3-6-18)26-21(16-19)7-12-23(13-8-21)10-4-11-24-14-9-22-17-24/h1-3,5-6,9,14,17,19-20,25H,4,7-8,10-13,15-16H2/t19-,20+/m0/s1
InChIKeyRFAIWVPIXRUSRT-VQTJNVASSA-N
XLogP3.02
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol 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 (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154564933) is (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is O[C@H]1C[C@H](c2ccccc2)OC2(CCN(CCCn3ccnc3)CC2)C1.
What is the InChIKey of (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is RFAIWVPIXRUSRT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-19-15-20(18-5-2-1-3-6-18)26-21(16-19)7-12-23(13-8-21)10-4-11-24-14-9-22-17-24/h1-3,5-6,9,14,17,19-20,25H,4,7-8,10-13,15-16H2/t19-,20+/m0/s1.
What are the key properties of (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 355.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154564933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).