1-[(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]-3-imidazol-1-ylpropan-1-one

C17H28N4O3 — CID 110125051

IUPAC1-[(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]-3-imidazol-1-ylpropan-1-one
SMILESCN[C@@H]1CO[C@@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C17H28N4O3/c1-17(23)9-13-10-21(7-3-14(13)24-11-15(17)18-2)16(22)4-6-20-8-5-19-12-20/h5,8,12-15,18,23H,3-4,6-7,9-11H2,1-2H3/t13-,14+,15+,17+/m0/s1
InChIKeyMJPUUWXGTVJOBZ-KLZNWCGWSA-N
MW336.44 g/mol
LogP0.25
Rot. Bonds4

About 1-[(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]-3-imidazol-1-ylpropan-1-one

1-[(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]-3-imidazol-1-ylpropan-1-one (PubChem CID 110125051) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(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]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(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]-3-imidazol-1-ylpropan-1-one
PubChem CID110125051
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(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]-3-imidazol-1-ylpropan-1-one
SMILESCN[C@@H]1CO[C@@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C17H28N4O3/c1-17(23)9-13-10-21(7-3-14(13)24-11-15(17)18-2)16(22)4-6-20-8-5-19-12-20/h5,8,12-15,18,23H,3-4,6-7,9-11H2,1-2H3/t13-,14+,15+,17+/m0/s1
InChIKeyMJPUUWXGTVJOBZ-KLZNWCGWSA-N
XLogP0.25
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(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]-3-imidazol-1-ylpropan-1-one with MolForge

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Related Compounds

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CID 110127038
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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[(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]-3-imidazol-1-ylpropan-1-one (CID 110125051) is 1-[(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]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(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]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(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]-3-imidazol-1-ylpropan-1-one is CN[C@@H]1CO[C@@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]2C[C@@]1(C)O.
What is the InChIKey of 1-[(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]-3-imidazol-1-ylpropan-1-one?
The InChIKey is MJPUUWXGTVJOBZ-KLZNWCGWSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(23)9-13-10-21(7-3-14(13)24-11-15(17)18-2)16(22)4-6-20-8-5-19-12-20/h5,8,12-15,18,23H,3-4,6-7,9-11H2,1-2H3/t13-,14+,15+,17+/m0/s1.
What are the key properties of 1-[(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]-3-imidazol-1-ylpropan-1-one?
1-[(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]-3-imidazol-1-ylpropan-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 110125051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).