N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide

C22H28N4O3 — CID 162637435

IUPACN-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cncnc1)C[C@H]2O
InChIInChI=1S/C22H28N4O3/c1-29-8-7-20(28)25-11-18-21(17-5-3-2-4-6-17)22(18)14-26(13-19(22)27)12-16-9-23-15-24-10-16/h2-6,9-10,15,18-19,21,27H,7-8,11-14H2,1H3,(H,25,28)/t18-,19-,21-,22-/m1/s1
InChIKeyBDYUPWLMAKYPOZ-UGESXGAOSA-N
MW396.49 g/mol
LogP1.21
Rot. Bonds8

About N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide

N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide (PubChem CID 162637435) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
PubChem CID162637435
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cncnc1)C[C@H]2O
InChIInChI=1S/C22H28N4O3/c1-29-8-7-20(28)25-11-18-21(17-5-3-2-4-6-17)22(18)14-26(13-19(22)27)12-16-9-23-15-24-10-16/h2-6,9-10,15,18-19,21,27H,7-8,11-14H2,1H3,(H,25,28)/t18-,19-,21-,22-/m1/s1
InChIKeyBDYUPWLMAKYPOZ-UGESXGAOSA-N
XLogP1.21
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
CID 155492222
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
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-6-(2-methoxyacetyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162631251
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
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
(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
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-4-(2-methoxyethoxy)butanamide
CID 95186738
3-methoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924717

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide?
The IUPAC name of 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) is N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide is COCCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cncnc1)C[C@H]2O.
What is the InChIKey of N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide?
The InChIKey is BDYUPWLMAKYPOZ-UGESXGAOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-8-7-20(28)25-11-18-21(17-5-3-2-4-6-17)22(18)14-26(13-19(22)27)12-16-9-23-15-24-10-16/h2-6,9-10,15,18-19,21,27H,7-8,11-14H2,1H3,(H,25,28)/t18-,19-,21-,22-/m1/s1.
What are the key properties of N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide?
N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide has a molecular weight of 396.49 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 162637435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).