1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H26N8O4 — CID 90077724

About 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077724) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 90077724
• Molecular Formula: C27H26N8O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(C)(O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(-n6cccn6)nc5)nc4c32)CC1
• InChI: InChI=1S/C27H26N8O4/c1-27(2,39)25(37)33-12-8-17(9-13-33)35-23-18(24(36)32-26(35)38)15-28-20-6-5-19(31-22(20)23)16-4-7-21(29-14-16)34-11-3-10-30-34/h3-7,10-11,14-15,17,39H,8-9,12-13H2,1-2H3,(H,32,36,38)
• InChIKey: JVNLHHFUXCZNKO-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 151.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077724) is 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(C)(O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(-n6cccn6)nc5)nc4c32)CC1.

What is the InChIKey of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is JVNLHHFUXCZNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4/c1-27(2,39)25(37)33-12-8-17(9-13-33)35-23-18(24(36)32-26(35)38)15-28-20-6-5-19(31-22(20)23)16-4-7-21(29-14-16)34-11-3-10-30-34/h3-7,10-11,14-15,17,39H,8-9,12-13H2,1-2H3,(H,32,36,38).

What are the key properties of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 526.56 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).