[(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

C21H22N4O3 — CID 163306164

IUPAC[(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
SMILESCn1ncc2ncc(C(=O)N3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)cc21
InChIInChI=1S/C21H22N4O3/c1-24-17-7-14(8-22-16(17)9-23-24)20(28)25-10-18(27)21(12-25)15(11-26)19(21)13-5-3-2-4-6-13/h2-9,15,18-19,26-27H,10-12H2,1H3/t15-,18-,19-,21-/m1/s1
InChIKeyDTKDVESLHDKZGQ-OBZYLPMUSA-N
MW378.43 g/mol
LogP1.18
Rot. Bonds3

About [(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

[(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 (PubChem CID 163306164) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163306164
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[(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
SMILESCn1ncc2ncc(C(=O)N3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)cc21
InChIInChI=1S/C21H22N4O3/c1-24-17-7-14(8-22-16(17)9-23-24)20(28)25-10-18(27)21(12-25)15(11-26)19(21)13-5-3-2-4-6-13/h2-9,15,18-19,26-27H,10-12H2,1H3/t15-,18-,19-,21-/m1/s1
InChIKeyDTKDVESLHDKZGQ-OBZYLPMUSA-N
XLogP1.18
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
3-(benzimidazol-1-yl)-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 155498539
[(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
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
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
N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
CID 162626717
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1ncc2ncc(C(=O)N3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)cc21.
What is the InChIKey of [(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?
The InChIKey is DTKDVESLHDKZGQ-OBZYLPMUSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-17-7-14(8-22-16(17)9-23-24)20(28)25-10-18(27)21(12-25)15(11-26)19(21)13-5-3-2-4-6-13/h2-9,15,18-19,26-27H,10-12H2,1H3/t15-,18-,19-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163306164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).