ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate

C23H26N6O7 — CID 135993928

About ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 135993928) has the molecular formula C23H26N6O7 and a molecular weight of 498.50 g/mol. Its IUPAC name is ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate
• PubChem CID: 135993928
• Molecular Formula: C23H26N6O7
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.19
• IUPAC Name: ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2nc3c(c(=O)[nH]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)C1
• InChI: InChI=1S/C23H26N6O7/c1-3-36-22(33)13-5-4-8-28(11-13)23-26-19-18(21(32)27-23)15(10-17(30)25-19)20(31)24-16-7-6-14(29(34)35)9-12(16)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,24,31)(H2,25,26,27,30,32)
• InChIKey: LIXFFUUBPMUDMU-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 176.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate (CID 135993928) is ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3c(c(=O)[nH]2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)C1.

What is the InChIKey of ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate?

The InChIKey is LIXFFUUBPMUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O7/c1-3-36-22(33)13-5-4-8-28(11-13)23-26-19-18(21(32)27-23)15(10-17(30)25-19)20(31)24-16-7-6-14(29(34)35)9-12(16)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,24,31)(H2,25,26,27,30,32).

What are the key properties of ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate?

ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[(2-methyl-4-nitrophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 135993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).