1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C28H32N8O4 — CID 90077593

About 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077593) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 90077593
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: C[C@@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCN(C)CC6)nc5)nc4c32)CC1
• InChI: InChI=1S/C28H32N8O4/c1-17(37)27(39)35-9-7-19(8-10-35)36-25-20(26(38)32-28(36)40)16-29-22-5-4-21(31-24(22)25)18-3-6-23(30-15-18)34-13-11-33(2)12-14-34/h3-6,15-17,19,37H,7-14H2,1-2H3,(H,32,38,40)/t17-/m1/s1
• InChIKey: KSDKAZJACSWGEE-QGZVFWFLSA-N
• XLogP: 0.99
• TPSA: 140.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	0.99
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-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077593) is 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

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

The canonical SMILES for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCN(C)CC6)nc5)nc4c32)CC1.

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

The InChIKey is KSDKAZJACSWGEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-17(37)27(39)35-9-7-19(8-10-35)36-25-20(26(38)32-28(36)40)16-29-22-5-4-21(31-24(22)25)18-3-6-23(30-15-18)34-13-11-33(2)12-14-34/h3-6,15-17,19,37H,7-14H2,1-2H3,(H,32,38,40)/t17-/m1/s1.

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

1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 544.62 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).