ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate

C60H72N6O15 — CID 11194088

IUPACethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)cc(CN2CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CC2)n1
InChIInChI=1S/C60H72N6O15/c1-13-79-58(67)46-25-37(55-49(73-7)28-43(70-4)29-50(55)74-8)22-40(61-46)34-64-16-18-65(35-41-23-38(26-47(62-41)59(68)80-14-2)56-51(75-9)30-44(71-5)31-52(56)76-10)20-21-66(19-17-64)36-42-24-39(27-48(63-42)60(69)81-15-3)57-53(77-11)32-45(72-6)33-54(57)78-12/h22-33H,13-21,34-36H2,1-12H3
InChIKeyBHCCKVAZVDBTTQ-UHFFFAOYSA-N
MW1117.26 g/mol
LogP8.30
Rot. Bonds24

About ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate

ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate (PubChem CID 11194088) has the molecular formula C60H72N6O15 and a molecular weight of 1117.26 g/mol. Its IUPAC name is ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
PubChem CID11194088
Molecular FormulaC60H72N6O15
Molecular Weight1117.26 g/mol
Exact Mass1116.51
IUPAC Nameethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)cc(CN2CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CC2)n1
InChIInChI=1S/C60H72N6O15/c1-13-79-58(67)46-25-37(55-49(73-7)28-43(70-4)29-50(55)74-8)22-40(61-46)34-64-16-18-65(35-41-23-38(26-47(62-41)59(68)80-14-2)56-51(75-9)30-44(71-5)31-52(56)76-10)20-21-66(19-17-64)36-42-24-39(27-48(63-42)60(69)81-15-3)57-53(77-11)32-45(72-6)33-54(57)78-12/h22-33H,13-21,34-36H2,1-12H3
InChIKeyBHCCKVAZVDBTTQ-UHFFFAOYSA-N
XLogP8.30
TPSA210.36 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.26
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate (CID 11194088) is ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)cc(CN2CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CCN(Cc3cc(-c4c(OC)cc(OC)cc4OC)cc(C(=O)OCC)n3)CC2)n1.
What is the InChIKey of ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?
The InChIKey is BHCCKVAZVDBTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N6O15/c1-13-79-58(67)46-25-37(55-49(73-7)28-43(70-4)29-50(55)74-8)22-40(61-46)34-64-16-18-65(35-41-23-38(26-47(62-41)59(68)80-14-2)56-51(75-9)30-44(71-5)31-52(56)76-10)20-21-66(19-17-64)36-42-24-39(27-48(63-42)60(69)81-15-3)57-53(77-11)32-45(72-6)33-54(57)78-12/h22-33H,13-21,34-36H2,1-12H3.
What are the key properties of ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate?
ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate has a molecular weight of 1117.26 g/mol, XLogP of 8.30, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4,7-bis[[6-ethoxycarbonyl-4-(2,4,6-trimethoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2,4,6-trimethoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 11194088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).