1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C22H29N3O3 — CID 154824012

IUPAC1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C22H29N3O3/c1-24-18(9-12-23-24)7-8-21(27)25-13-10-22(11-14-25)16-19(26)15-20(28-22)17-5-3-2-4-6-17/h2-6,9,12,19-20,26H,7-8,10-11,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVLKRFEMABDYGEF-WOJBJXKFSA-N
MW383.49 g/mol
LogP2.63
Rot. Bonds4

About 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 154824012) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID154824012
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C22H29N3O3/c1-24-18(9-12-23-24)7-8-21(27)25-13-10-22(11-14-25)16-19(26)15-20(28-22)17-5-3-2-4-6-17/h2-6,9,12,19-20,26H,7-8,10-11,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVLKRFEMABDYGEF-WOJBJXKFSA-N
XLogP2.63
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
3-(3-hydroxyphenyl)-1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154824038
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
N-[3-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]methanesulfonamide
CID 154821022
1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 154816484
(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)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324
[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
CID 110136156
(2R,4R)-9-[2-(1-methylimidazol-2-yl)ethyl]-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154564930

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 154824012) is 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is VLKRFEMABDYGEF-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24-18(9-12-23-24)7-8-21(27)25-13-10-22(11-14-25)16-19(26)15-20(28-22)17-5-3-2-4-6-17/h2-6,9,12,19-20,26H,7-8,10-11,13-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 383.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 154824012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).