1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H20N6O4S — CID 90077671

About 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077671) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 90077671
• Molecular Formula: C22H20N6O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.13
• IUPAC Name: 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: C[C@@H](N=O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccsc5)nc4c32)CC1
• InChI: InChI=1S/C22H20N6O4S/c1-12(26-32)21(30)27-7-4-14(5-8-27)28-19-15(20(29)25-22(28)31)10-23-17-3-2-16(24-18(17)19)13-6-9-33-11-13/h2-3,6,9-12,14H,4-5,7-8H2,1H3,(H,25,29,31)/t12-/m1/s1
• InChIKey: KQXLHWPDGFDZKX-GFCCVEGCSA-N
• XLogP: 2.68
• TPSA: 130.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077671) is 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@@H](N=O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccsc5)nc4c32)CC1.

What is the InChIKey of 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is KQXLHWPDGFDZKX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-12(26-32)21(30)27-7-4-14(5-8-27)28-19-15(20(29)25-22(28)31)10-23-17-3-2-16(24-18(17)19)13-6-9-33-11-13/h2-3,6,9-12,14H,4-5,7-8H2,1H3,(H,25,29,31)/t12-/m1/s1.

What are the key properties of 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 464.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]-9-thiophen-3-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).