4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C24H28N6O3 — CID 160619726

About 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 160619726) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 160619726
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(Oc3ccc(OC(C)C)cn3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C24H28N6O3/c1-14(2)32-17-7-10-21(26-12-17)33-19-11-16(4)30(13-15(19)3)23-22-18(29(6)24(31)28-23)8-9-20(25-5)27-22/h7-10,12,14-16,19H,11,13H2,1-4,6H3/t15-,16-,19?/m0/s1
• InChIKey: WIXIDMHHCJNFEH-NRAVZPKASA-N
• XLogP: 3.74
• TPSA: 86.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 160619726) is 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(Oc3ccc(OC(C)C)cn3)C[C@@H]1C)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is WIXIDMHHCJNFEH-NRAVZPKASA-N. The full InChI is InChI=1S/C24H28N6O3/c1-14(2)32-17-7-10-21(26-12-17)33-19-11-16(4)30(13-15(19)3)23-22-18(29(6)24(31)28-23)8-9-20(25-5)27-22/h7-10,12,14-16,19H,11,13H2,1-4,6H3/t15-,16-,19?/m0/s1.

What are the key properties of 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 448.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-2,5-dimethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 160619726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).