2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane

C32H46N6O — CID 170740288

About 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane

2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 170740288) has the molecular formula C32H46N6O and a molecular weight of 530.76 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane
• PubChem CID: 170740288
• Molecular Formula: C32H46N6O
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.37
• IUPAC Name: 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane
• SMILES: CC.Cc1cc2cnc(C)nc2c(N2CCC3(CCOCC3)C2)n1.Cc1ccc(N2CC3(CN(C)C3)C2)cc1
• InChI: InChI=1S/C17H22N4O.C13H18N2.C2H6/c1-12-9-14-10-18-13(2)20-15(14)16(19-12)21-6-3-17(11-21)4-7-22-8-5-17;1-11-3-5-12(6-4-11)15-9-13(10-15)7-14(2)8-13;1-2/h9-10H,3-8,11H2,1-2H3;3-6H,7-10H2,1-2H3;1-2H3
• InChIKey: JJLJMPQMMCBKMD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane?

The IUPAC name of 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane (CID 170740288) is 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane.

What is the SMILES notation for 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane?

The canonical SMILES for 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane is CC.Cc1cc2cnc(C)nc2c(N2CCC3(CCOCC3)C2)n1.Cc1ccc(N2CC3(CN(C)C3)C2)cc1.

What is the InChIKey of 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane?

The InChIKey is JJLJMPQMMCBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.C13H18N2.C2H6/c1-12-9-14-10-18-13(2)20-15(14)16(19-12)21-6-3-17(11-21)4-7-22-8-5-17;1-11-3-5-12(6-4-11)15-9-13(10-15)7-14(2)8-13;1-2/h9-10H,3-8,11H2,1-2H3;3-6H,7-10H2,1-2H3;1-2H3.

What are the key properties of 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane?

2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 530.76 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylpyrido[3,4-d]pyrimidin-8-yl)-8-oxa-2-azaspiro[4.5]decane;ethane;6-methyl-2-(4-methylphenyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 170740288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).