ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate

C90H75N9O9 — CID 21259173

About ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate

ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate (PubChem CID 21259173) has the molecular formula C90H75N9O9 and a molecular weight of 1426.64 g/mol. Its IUPAC name is ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate
• PubChem CID: 21259173
• Molecular Formula: C90H75N9O9
• Molecular Weight: 1426.64 g/mol
• Exact Mass: 1425.57
• IUPAC Name: ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C(=O)c2cccc(CNCc3ccccc3-c3cc(-c4ccccc4CNCc4cccc(C(=O)c5cnc(-c6ccccn6)c(C(=O)OCC)c5)c4)cc(-c4ccccc4CNCc4cccc(C(=O)c5cnc(-c6ccccn6)c(C(=O)OCC)c5)c4)c3)c2)cnc1-c1ccccn1
• InChI: InChI=1S/C90H75N9O9/c1-4-106-88(103)76-46-70(55-97-82(76)79-34-13-16-37-94-79)85(100)61-28-19-22-58(40-61)49-91-52-64-25-7-10-31-73(64)67-43-68(74-32-11-8-26-65(74)53-92-50-59-23-20-29-62(41-59)86(101)71-47-77(89(104)107-5-2)83(98-56-71)80-35-14-17-38-95-80)45-69(44-67)75-33-12-9-27-66(75)54-93-51-60-24-21-30-63(42-60)87(102)72-48-78(90(105)108-6-3)84(99-57-72)81-36-15-18-39-96-81/h7-48,55-57,91-93H,4-6,49-54H2,1-3H3
• InChIKey: QKOHPOJVPQZVPV-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 243.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.64
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate?

The IUPAC name of ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate (CID 21259173) is ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate is CCOC(=O)c1cc(C(=O)c2cccc(CNCc3ccccc3-c3cc(-c4ccccc4CNCc4cccc(C(=O)c5cnc(-c6ccccn6)c(C(=O)OCC)c5)c4)cc(-c4ccccc4CNCc4cccc(C(=O)c5cnc(-c6ccccn6)c(C(=O)OCC)c5)c4)c3)c2)cnc1-c1ccccn1.

What is the InChIKey of ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate?

The InChIKey is QKOHPOJVPQZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H75N9O9/c1-4-106-88(103)76-46-70(55-97-82(76)79-34-13-16-37-94-79)85(100)61-28-19-22-58(40-61)49-91-52-64-25-7-10-31-73(64)67-43-68(74-32-11-8-26-65(74)53-92-50-59-23-20-29-62(41-59)86(101)71-47-77(89(104)107-5-2)83(98-56-71)80-35-14-17-38-95-80)45-69(44-67)75-33-12-9-27-66(75)54-93-51-60-24-21-30-63(42-60)87(102)72-48-78(90(105)108-6-3)84(99-57-72)81-36-15-18-39-96-81/h7-48,55-57,91-93H,4-6,49-54H2,1-3H3.

What are the key properties of ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate?

ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate has a molecular weight of 1426.64 g/mol, XLogP of 16.15, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[[[2-[3,5-bis[2-[[[3-(5-ethoxycarbonyl-6-pyridin-2-ylpyridine-3-carbonyl)phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridin-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 21259173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).