3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide

C21H26N4O3 — CID 157017632

IUPAC3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
SMILESCc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)CCO)[C@H]3c2ccccc2)ncn1
InChIInChI=1S/C21H26N4O3/c1-14-9-18(24-13-23-14)25-11-17(27)21(12-25)16(10-22-19(28)7-8-26)20(21)15-5-3-2-4-6-15/h2-6,9,13,16-17,20,26-27H,7-8,10-12H2,1H3,(H,22,28)/t16-,17-,20-,21-/m1/s1
InChIKeyCDYJZMGLHOLJIQ-DEPWHIHDSA-N
MW382.46 g/mol
LogP0.86
Rot. Bonds6

About 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide

3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide (PubChem CID 157017632) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
PubChem CID157017632
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
SMILESCc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)CCO)[C@H]3c2ccccc2)ncn1
InChIInChI=1S/C21H26N4O3/c1-14-9-18(24-13-23-14)25-11-17(27)21(12-25)16(10-22-19(28)7-8-26)20(21)15-5-3-2-4-6-15/h2-6,9,13,16-17,20,26-27H,7-8,10-12H2,1H3,(H,22,28)/t16-,17-,20-,21-/m1/s1
InChIKeyCDYJZMGLHOLJIQ-DEPWHIHDSA-N
XLogP0.86
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(1R,2S,3R,4R)-4-hydroxy-2-phenyl-6-pyrazin-2-yl-6-azaspiro[2.4]heptan-1-yl]methyl]-2-pyrazol-1-ylacetamide
CID 157018408
N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
CID 162637435
N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-pyrazin-2-yl-6-azaspiro[2.4]heptan-1-yl]methyl]-1H-pyrazole-5-carboxamide
CID 162627782
2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(1-methylimidazol-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 157019360
2-ethoxy-N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(3,3,3-trifluoropropyl)-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 157011023
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 163309725
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
N-[[(1S,2R,3S,4S)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 163341349
N-[[(1R,2S,3R,4S)-4-hydroxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]cyclobutanecarboxamide
CID 162625773
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-methyl-1-(6-methylpyrimidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 110100192

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The IUPAC name of 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide (CID 157017632) is 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide.
What is the SMILES notation for 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The canonical SMILES for 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide is Cc1cc(N2C[C@@H](O)[C@@]3(C2)[C@H](CNC(=O)CCO)[C@H]3c2ccccc2)ncn1.
What is the InChIKey of 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The InChIKey is CDYJZMGLHOLJIQ-DEPWHIHDSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-9-18(24-13-23-14)25-11-17(27)21(12-25)16(10-22-19(28)7-8-26)20(21)15-5-3-2-4-6-15/h2-6,9,13,16-17,20,26-27H,7-8,10-12H2,1H3,(H,22,28)/t16-,17-,20-,21-/m1/s1.
What are the key properties of 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide is sourced from PubChem (CID 157017632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).