[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone

C₁₇H₂₇N₃O₃ — CID 146103051

About [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone (PubChem CID 146103051) has the molecular formula C₁₇H₂₇N₃O₃ and a molecular weight of 321.42 g/mol. Its IUPAC name is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
• PubChem CID: 146103051
• Molecular Formula: C₁₇H₂₇N₃O₃
• Molecular Weight: 321.42 g/mol
• Exact Mass: 321.21
• IUPAC Name: [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
• SMILES: COCC1(C)CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1
• InChI: InChI=1S/C17H27N3O3/c1-11-9-13-14(12(2)23-11)18-19-15(13)16(21)20-7-5-17(3,6-8-20)10-22-4/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: CHEAHVODAFDWNE-NWDGAFQWSA-N
• XLogP: 2.32
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.42
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone?

The IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone (CID 146103051) is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone?

The canonical SMILES for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone is COCC1(C)CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1.

What is the InChIKey of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone?

The InChIKey is CHEAHVODAFDWNE-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11-9-13-14(12(2)23-11)18-19-15(13)16(21)20-7-5-17(3,6-8-20)10-22-4/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-,12+/m0/s1.

What are the key properties of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone?

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone has a molecular weight of 321.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 146103051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146103051 — identifiers, structure, computed properties (public domain)

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