(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride

C₁₆H₂₅Cl₂N₃O₂ — CID 154925030

About (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride

(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride (PubChem CID 154925030) has the molecular formula C₁₆H₂₅Cl₂N₃O₂ and a molecular weight of 362.30 g/mol. Its IUPAC name is (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride.

Molecular Properties

• Compound Name: (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride
• PubChem CID: 154925030
• Molecular Formula: C₁₆H₂₅Cl₂N₃O₂
• Molecular Weight: 362.30 g/mol
• Exact Mass: 361.13
• IUPAC Name: (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride
• SMILES: COc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.Cl.Cl
• InChI: InChI=1S/C16H23N3O2.2ClH/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20;;/h7,12-13,18H,4-6,8-9H2,1-3H3;2*1H/t12-,13+;;/m1../s1
• InChIKey: TYMQTOZRFFESDK-VAALMUBNSA-N
• XLogP: 2.40
• TPSA: 54.46 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	362.30
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride?

The IUPAC name of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride (CID 154925030) is (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride.

What is the SMILES notation for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride?

The canonical SMILES for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride is COc1c(C)cnc(CN2C[C@@H]3CC[C@H](CC2=O)N3)c1C.Cl.Cl.

What is the InChIKey of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride?

The InChIKey is TYMQTOZRFFESDK-VAALMUBNSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/c1-10-7-17-14(11(2)16(10)21-3)9-19-8-13-5-4-12(18-13)6-15(19)20;;/h7,12-13,18H,4-6,8-9H2,1-3H3;2*1H/t12-,13+;;/m1../s1.

What are the key properties of (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride?

(1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;dihydrochloride is sourced from PubChem (CID 154925030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154925030 — identifiers, structure, computed properties (public domain)

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