[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

C22H27N3O4 — CID 157018690

IUPAC[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-15-20(23-14-29-15)21(27)25-12-18(26)22(13-25)17(11-24-7-9-28-10-8-24)19(22)16-5-3-2-4-6-16/h2-6,14,17-19,26H,7-13H2,1H3/t17-,18-,19-,22-/m1/s1
InChIKeyRUFIRBITEPBYIT-JPAWQOSXSA-N
MW397.48 g/mol
LogP1.53
Rot. Bonds4

About [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 157018690) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID157018690
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-15-20(23-14-29-15)21(27)25-12-18(26)22(13-25)17(11-24-7-9-28-10-8-24)19(22)16-5-3-2-4-6-16/h2-6,14,17-19,26H,7-13H2,1H3/t17-,18-,19-,22-/m1/s1
InChIKeyRUFIRBITEPBYIT-JPAWQOSXSA-N
XLogP1.53
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone with MolForge

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Related Compounds

4-[2-[(1R,2S,3R,4R)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 162629983
(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 157015948
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
(5-methyl-1,3-oxazol-4-yl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 129381205
1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 155504883
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 163306164
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 155507067
N-[[(1R,2S,3R,4R)-4-hydroxy-6-(imidazo[1,2-a]pyrimidine-2-carbonyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 162626733
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 155508258

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 157018690) is [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ocnc1C(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is RUFIRBITEPBYIT-JPAWQOSXSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-20(23-14-29-15)21(27)25-12-18(26)22(13-25)17(11-24-7-9-28-10-8-24)19(22)16-5-3-2-4-6-16/h2-6,14,17-19,26H,7-13H2,1H3/t17-,18-,19-,22-/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 157018690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).