[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone

C18H28N4O3 — CID 97380979

IUPAC[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)N4CCCCO4)[C@@H]3C2)cn1
InChIInChI=1S/C18H28N4O3/c1-20-11-14(10-19-20)12-21-7-4-17-16(13-21)15(5-9-24-17)18(23)22-6-2-3-8-25-22/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+,17-/m1/s1
InChIKeyZLUSDXIQPMCJJO-IXDOHACOSA-N
MW348.45 g/mol
LogP1.20
Rot. Bonds3

About [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone

[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone (PubChem CID 97380979) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
PubChem CID97380979
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)N4CCCCO4)[C@@H]3C2)cn1
InChIInChI=1S/C18H28N4O3/c1-20-11-14(10-19-20)12-21-7-4-17-16(13-21)15(5-9-24-17)18(23)22-6-2-3-8-25-22/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+,17-/m1/s1
InChIKeyZLUSDXIQPMCJJO-IXDOHACOSA-N
XLogP1.20
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone (CID 97380979) is [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone is Cn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)N4CCCCO4)[C@@H]3C2)cn1.
What is the InChIKey of [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone?
The InChIKey is ZLUSDXIQPMCJJO-IXDOHACOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-20-11-14(10-19-20)12-21-7-4-17-16(13-21)15(5-9-24-17)18(23)22-6-2-3-8-25-22/h10-11,15-17H,2-9,12-13H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone?
[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97380979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).