[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone

C16H24N4O3 — CID 110125072

IUPAC[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone
SMILESCN[C@@H]1CO[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C16H24N4O3/c1-16(22)7-11-8-20(15(21)12-3-5-18-10-19-12)6-4-13(11)23-9-14(16)17-2/h3,5,10-11,13-14,17,22H,4,6-9H2,1-2H3/t11-,13+,14+,16+/m0/s1
InChIKeyQKZZUKKWBIKQEJ-ADSMDIBLSA-N
MW320.39 g/mol
LogP0.07
Rot. Bonds2

About [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone

[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone (PubChem CID 110125072) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone
PubChem CID110125072
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone
SMILESCN[C@@H]1CO[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C16H24N4O3/c1-16(22)7-11-8-20(15(21)12-3-5-18-10-19-12)6-4-13(11)23-9-14(16)17-2/h3,5,10-11,13-14,17,22H,4,6-9H2,1-2H3/t11-,13+,14+,16+/m0/s1
InChIKeyQKZZUKKWBIKQEJ-ADSMDIBLSA-N
XLogP0.07
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone with MolForge

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Related Compounds

N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
CID 110125080
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-4-ylmethanone
CID 124782928
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-pyrimidin-4-ylmethanone
CID 121261823
(4-iodo-3,4,5-trimethylpiperidin-1-yl)-pyrimidin-4-ylmethanone
CID 167226848
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503
[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
CID 154851158
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363120
[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 110114980
1-(pyrimidine-4-carbonyl)piperidin-4-one
CID 130934366
[2-(6-amino-2-pyridinyl)morpholin-4-yl]-pyrimidin-4-ylmethanone
CID 110112317
[(3aR,4R,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
CID 110138887
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363891

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone (CID 110125072) is [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone is CN[C@@H]1CO[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]2C[C@@]1(C)O.
What is the InChIKey of [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone?
The InChIKey is QKZZUKKWBIKQEJ-ADSMDIBLSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(22)7-11-8-20(15(21)12-3-5-18-10-19-12)6-4-13(11)23-9-14(16)17-2/h3,5,10-11,13-14,17,22H,4,6-9H2,1-2H3/t11-,13+,14+,16+/m0/s1.
What are the key properties of [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone?
[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone has a molecular weight of 320.39 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-3-(methylamino)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-7-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 110125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).