1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C26H25N7O4 — CID 90077787

About 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077787) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 90077787
• Molecular Formula: C26H25N7O4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.20
• IUPAC Name: 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(C)(O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc6[nH]ccc6c5)nc4c32)CC1
• InChI: InChI=1S/C26H25N7O4/c1-26(2,37)24(35)32-9-6-16(7-10-32)33-21-17(23(34)31-25(33)36)13-28-19-4-3-18(30-20(19)21)15-11-14-5-8-27-22(14)29-12-15/h3-5,8,11-13,16,37H,6-7,9-10H2,1-2H3,(H,27,29)(H,31,34,36)
• InChIKey: YKQXQHLIXNJNSQ-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 149.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077787) is 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)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-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(C)(O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc6[nH]ccc6c5)nc4c32)CC1.

What is the InChIKey of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is YKQXQHLIXNJNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-26(2,37)24(35)32-9-6-16(7-10-32)33-21-17(23(34)31-25(33)36)13-28-19-4-3-18(30-20(19)21)15-11-14-5-8-27-22(14)29-12-15/h3-5,8,11-13,16,37H,6-7,9-10H2,1-2H3,(H,27,29)(H,31,34,36).

What are the key properties of 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 499.53 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).