methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

C28H30N4O5 — CID 90998953

About methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 90998953) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 90998953
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(c2ccccc2)CCN(CCCN(C=O)c2cc(-c3ccc([N+](=O)[O-])cc3)ccn2)CC1
• InChI: InChI=1S/C28H30N4O5/c1-37-27(34)28(24-6-3-2-4-7-24)13-18-30(19-14-28)16-5-17-31(21-33)26-20-23(12-15-29-26)22-8-10-25(11-9-22)32(35)36/h2-4,6-12,15,20-21H,5,13-14,16-19H2,1H3
• InChIKey: RRCMFBQHWORWIO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 90998953) is methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCN(C=O)c2cc(-c3ccc([N+](=O)[O-])cc3)ccn2)CC1.

What is the InChIKey of methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is RRCMFBQHWORWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-37-27(34)28(24-6-3-2-4-7-24)13-18-30(19-14-28)16-5-17-31(21-33)26-20-23(12-15-29-26)22-8-10-25(11-9-22)32(35)36/h2-4,6-12,15,20-21H,5,13-14,16-19H2,1H3.

What are the key properties of methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 90998953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).