(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C21H29N3O2 — CID 154564930

IUPAC(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCn1ccnc1CCN1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H29N3O2/c1-23-14-10-22-20(23)7-11-24-12-8-21(9-13-24)16-18(25)15-19(26-21)17-5-3-2-4-6-17/h2-6,10,14,18-19,25H,7-9,11-13,15-16H2,1H3/t18-,19-/m1/s1
InChIKeyOWVVKAQADNRBAQ-RTBURBONSA-N
MW355.48 g/mol
LogP2.71
Rot. Bonds4

About (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154564930) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154564930
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCn1ccnc1CCN1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H29N3O2/c1-23-14-10-22-20(23)7-11-24-12-8-21(9-13-24)16-18(25)15-19(26-21)17-5-3-2-4-6-17/h2-6,10,14,18-19,25H,7-9,11-13,15-16H2,1H3/t18-,19-/m1/s1
InChIKeyOWVVKAQADNRBAQ-RTBURBONSA-N
XLogP2.71
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetamide
CID 154563342
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
(2R,4R)-9-(6-methylpyrimidin-4-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154567588
1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 154816484
(2R,4R)-9-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154564842
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
(2R,4R)-9-(2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 155506554
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874
(2S,4S)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 141372126
(2R,4R)-9-(2-amino-5-ethylpyrimidin-4-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 155506874

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154564930) is (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cn1ccnc1CCN1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2.
What is the InChIKey of (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is OWVVKAQADNRBAQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-23-14-10-22-20(23)7-11-24-12-8-21(9-13-24)16-18(25)15-19(26-21)17-5-3-2-4-6-17/h2-6,10,14,18-19,25H,7-9,11-13,15-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 355.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154564930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).