nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

C34H52N4O4 — CID 18655702

About nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 18655702) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 18655702
• Molecular Formula: C34H52N4O4
• Molecular Weight: 580.81 g/mol
• Exact Mass: 580.40
• IUPAC Name: nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCCCCCCC(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)CCCCCCC)cn3)CC2)nc1
• InChI: InChI=1S/C34H52N4O4/c1-5-7-9-11-13-15-27(3)41-33(39)29-17-19-31(35-25-29)37-21-23-38(24-22-37)32-20-18-30(26-36-32)34(40)42-28(4)16-14-12-10-8-6-2/h17-20,25-28H,5-16,21-24H2,1-4H3/t27-,28?/m0/s1
• InChIKey: FQSULRKHRLUHEQ-MBMZGMDYSA-N
• XLogP: 7.61
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (CID 18655702) is nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is CCCCCCCC(C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)CCCCCCC)cn3)CC2)nc1.

What is the InChIKey of nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is FQSULRKHRLUHEQ-MBMZGMDYSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-5-7-9-11-13-15-27(3)41-33(39)29-17-19-31(35-25-29)37-21-23-38(24-22-37)32-20-18-30(26-36-32)34(40)42-28(4)16-14-12-10-8-6-2/h17-20,25-28H,5-16,21-24H2,1-4H3/t27-,28?/m0/s1.

What are the key properties of nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?

nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 580.81 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for nonan-2-yl 6-[4-[5-[(2S)-nonan-2-yl]oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 18655702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).