ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate

C47H58N4O6 — CID 67553141

IUPACethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(=O)C(CC(CC(C)CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2)/N=C(\C)OCC)c1
InChIInChI=1S/C47H58N4O6/c1-5-56-36(4)49-44(45(52)39-30-40(34-48-33-39)46(53)57-6-2)32-38(37-18-16-23-43(31-37)51(54)55)29-35(3)17-10-9-15-26-50-27-24-47(25-28-50,41-19-11-7-12-20-41)42-21-13-8-14-22-42/h7-8,11-14,16,18-23,30-31,33-35,38,44H,5-6,9-10,15,17,24-29,32H2,1-4H3/b49-36+
InChIKeyOGTWWLUZKYHDOL-LDOIFQDASA-N
MW775.00 g/mol
LogP10.02
Rot. Bonds20

About ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate

ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate (PubChem CID 67553141) has the molecular formula C47H58N4O6 and a molecular weight of 775.00 g/mol. Its IUPAC name is ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate
PubChem CID67553141
Molecular FormulaC47H58N4O6
Molecular Weight775.00 g/mol
Exact Mass774.44
IUPAC Nameethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(=O)C(CC(CC(C)CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2)/N=C(\C)OCC)c1
InChIInChI=1S/C47H58N4O6/c1-5-56-36(4)49-44(45(52)39-30-40(34-48-33-39)46(53)57-6-2)32-38(37-18-16-23-43(31-37)51(54)55)29-35(3)17-10-9-15-26-50-27-24-47(25-28-50,41-19-11-7-12-20-41)42-21-13-8-14-22-42/h7-8,11-14,16,18-23,30-31,33-35,38,44H,5-6,9-10,15,17,24-29,32H2,1-4H3/b49-36+
InChIKeyOGTWWLUZKYHDOL-LDOIFQDASA-N
XLogP10.02
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate (CID 67553141) is ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(C(=O)C(CC(CC(C)CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2)/N=C(\C)OCC)c1.
What is the InChIKey of ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate?
The InChIKey is OGTWWLUZKYHDOL-LDOIFQDASA-N. The full InChI is InChI=1S/C47H58N4O6/c1-5-56-36(4)49-44(45(52)39-30-40(34-48-33-39)46(53)57-6-2)32-38(37-18-16-23-43(31-37)51(54)55)29-35(3)17-10-9-15-26-50-27-24-47(25-28-50,41-19-11-7-12-20-41)42-21-13-8-14-22-42/h7-8,11-14,16,18-23,30-31,33-35,38,44H,5-6,9-10,15,17,24-29,32H2,1-4H3/b49-36+.
What are the key properties of ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate?
ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate has a molecular weight of 775.00 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[11-(4,4-diphenylpiperidin-1-yl)-2-(1-ethoxyethylideneamino)-6-methyl-4-(3-nitrophenyl)undecanoyl]pyridine-3-carboxylate is sourced from PubChem (CID 67553141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).