3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

C23H35Cl2N3O3 — CID 172911046

About 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (PubChem CID 172911046) has the molecular formula C23H35Cl2N3O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
• PubChem CID: 172911046
• Molecular Formula: C23H35Cl2N3O3
• Molecular Weight: 472.46 g/mol
• Exact Mass: 471.21
• IUPAC Name: 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
• SMILES: CN(C)CC1CC2(CCN(C(=O)c3ccc(C4CCNCC4)cc3)CC2)C(=O)O1.Cl.Cl
• InChI: InChI=1S/C23H33N3O3.2ClH/c1-25(2)16-20-15-23(22(28)29-20)9-13-26(14-10-23)21(27)19-5-3-17(4-6-19)18-7-11-24-12-8-18;;/h3-6,18,20,24H,7-16H2,1-2H3;2*1H
• InChIKey: LGFLTYRQTCYVED-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?

The IUPAC name of 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (CID 172911046) is 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

What is the SMILES notation for 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?

The canonical SMILES for 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is CN(C)CC1CC2(CCN(C(=O)c3ccc(C4CCNCC4)cc3)CC2)C(=O)O1.Cl.Cl.

What is the InChIKey of 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?

The InChIKey is LGFLTYRQTCYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.2ClH/c1-25(2)16-20-15-23(22(28)29-20)9-13-26(14-10-23)21(27)19-5-3-17(4-6-19)18-7-11-24-12-8-18;;/h3-6,18,20,24H,7-16H2,1-2H3;2*1H.

What are the key properties of 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?

3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride has a molecular weight of 472.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is sourced from PubChem (CID 172911046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).