N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide

C20H28N6O3 — CID 137345673

IUPACN-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide
SMILESCc1nccc(N2CCC3(CC2)C[C@](C)(NC(=O)c2cn(C)cn2)[C@@H](O)CO3)n1
InChIInChI=1S/C20H28N6O3/c1-14-21-7-4-17(23-14)26-8-5-20(6-9-26)12-19(2,16(27)11-29-20)24-18(28)15-10-25(3)13-22-15/h4,7,10,13,16,27H,5-6,8-9,11-12H2,1-3H3,(H,24,28)/t16-,19-/m0/s1
InChIKeyKUJGPVXLIXIABZ-LPHOPBHVSA-N
MW400.48 g/mol
LogP0.83
Rot. Bonds3

About N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide

N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide (PubChem CID 137345673) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide
PubChem CID137345673
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC NameN-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide
SMILESCc1nccc(N2CCC3(CC2)C[C@](C)(NC(=O)c2cn(C)cn2)[C@@H](O)CO3)n1
InChIInChI=1S/C20H28N6O3/c1-14-21-7-4-17(23-14)26-8-5-20(6-9-26)12-19(2,16(27)11-29-20)24-18(28)15-10-25(3)13-22-15/h4,7,10,13,16,27H,5-6,8-9,11-12H2,1-3H3,(H,24,28)/t16-,19-/m0/s1
InChIKeyKUJGPVXLIXIABZ-LPHOPBHVSA-N
XLogP0.83
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 171707112
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 171707751
N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 154917894
1-(2-methylpyrimidin-4-yl)-4-prop-1-en-2-ylpiperidine-4-carboxylic acid
CID 18698005
2,2-difluoro-6-(2-methylpyrimidin-4-yl)-6-azaspiro[2.5]octane
CID 172890892
(3S,4S)-4-methyl-9-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688984
N-[(3S,4R)-3-hydroxy-9-(imidazo[1,2-a]pyridine-6-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 165427502
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
CID 154916262
formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 171712900
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692421
2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137337369

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide (CID 137345673) is N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide is Cc1nccc(N2CCC3(CC2)C[C@](C)(NC(=O)c2cn(C)cn2)[C@@H](O)CO3)n1.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is KUJGPVXLIXIABZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14-21-7-4-17(23-14)26-8-5-20(6-9-26)12-19(2,16(27)11-29-20)24-18(28)15-10-25(3)13-22-15/h4,7,10,13,16,27H,5-6,8-9,11-12H2,1-3H3,(H,24,28)/t16-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide?
N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-methyl-9-(2-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 137345673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).