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

C23H30N4O4 — CID 162629983

IUPAC4-[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
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C23H30N4O4/c1-15-17(22(30)25-24-15)11-20(29)27-13-19(28)23(14-27)18(12-26-7-9-31-10-8-26)21(23)16-5-3-2-4-6-16/h2-6,18-19,21,28H,7-14H2,1H3,(H2,24,25,30)/t18-,19+,21-,23-/m1/s1
InChIKeyJNBSLMIXEBBLCP-MHXAIHSWSA-N
MW426.52 g/mol
LogP0.49
Rot. Bonds5

About 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

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 (PubChem CID 162629983) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162629983
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name4-[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
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C23H30N4O4/c1-15-17(22(30)25-24-15)11-20(29)27-13-19(28)23(14-27)18(12-26-7-9-31-10-8-26)21(23)16-5-3-2-4-6-16/h2-6,18-19,21,28H,7-14H2,1H3,(H2,24,25,30)/t18-,19+,21-,23-/m1/s1
InChIKeyJNBSLMIXEBBLCP-MHXAIHSWSA-N
XLogP0.49
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
(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
5-methyl-4-[2-oxo-2-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]ethyl]-1,2-dihydropyrazol-3-one
CID 155911907
N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
CID 155505868
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
CID 155496543
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
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 97110715
4-[2-[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 126425673
4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one
CID 163319396
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH][nH]c(=O)c1CC(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CN1CCOCC1)[C@H]2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JNBSLMIXEBBLCP-MHXAIHSWSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15-17(22(30)25-24-15)11-20(29)27-13-19(28)23(14-27)18(12-26-7-9-31-10-8-26)21(23)16-5-3-2-4-6-16/h2-6,18-19,21,28H,7-14H2,1H3,(H2,24,25,30)/t18-,19+,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.52 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).