2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C22H26N6O6 — CID 135993942

About 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135993942) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 135993942
• Molecular Formula: C22H26N6O6
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CC(C)CC(C)C3)[nH]c(=O)c21
• InChI: InChI=1S/C22H26N6O6/c1-11-6-12(2)10-27(9-11)22-25-19-18(21(31)26-22)14(8-17(29)24-19)20(30)23-15-5-4-13(28(32)33)7-16(15)34-3/h4-5,7,11-12,14H,6,8-10H2,1-3H3,(H,23,30)(H2,24,25,26,29,31)
• InChIKey: MOHUMYFAHFAGEG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 159.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135993942) is 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CC(C)CC(C)C3)[nH]c(=O)c21.

What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is MOHUMYFAHFAGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O6/c1-11-6-12(2)10-27(9-11)22-25-19-18(21(31)26-22)14(8-17(29)24-19)20(30)23-15-5-4-13(28(32)33)7-16(15)34-3/h4-5,7,11-12,14H,6,8-10H2,1-3H3,(H,23,30)(H2,24,25,26,29,31).

What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135993942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).