bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate

C49H55N3O14 — CID 164739457

IUPACbis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCCOCCOC(=O)c2cccc(C(=O)OCCOCCOC(=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1
InChIInChI=1S/C49H55N3O14/c1-57-40-14-5-10-36(28-40)32-51(33-37-11-6-15-41(29-37)58-2)48(55)65-26-22-61-20-24-63-46(53)44-18-9-19-45(50-44)47(54)64-25-21-62-23-27-66-49(56)52(34-38-12-7-16-42(30-38)59-3)35-39-13-8-17-43(31-39)60-4/h5-19,28-31H,20-27,32-35H2,1-4H3
InChIKeyMQUDEXPGZIZCRO-UHFFFAOYSA-N
MW909.99 g/mol
LogP7.14
Rot. Bonds26

About bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate

bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate (PubChem CID 164739457) has the molecular formula C49H55N3O14 and a molecular weight of 909.99 g/mol. Its IUPAC name is bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
PubChem CID164739457
Molecular FormulaC49H55N3O14
Molecular Weight909.99 g/mol
Exact Mass909.37
IUPAC Namebis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCCOCCOC(=O)c2cccc(C(=O)OCCOCCOC(=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1
InChIInChI=1S/C49H55N3O14/c1-57-40-14-5-10-36(28-40)32-51(33-37-11-6-15-41(29-37)58-2)48(55)65-26-22-61-20-24-63-46(53)44-18-9-19-45(50-44)47(54)64-25-21-62-23-27-66-49(56)52(34-38-12-7-16-42(30-38)59-3)35-39-13-8-17-43(31-39)60-4/h5-19,28-31H,20-27,32-35H2,1-4H3
InChIKeyMQUDEXPGZIZCRO-UHFFFAOYSA-N
XLogP7.14
TPSA179.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.99
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[(2,2-dimethylhydrazinyl)methyl]phenoxy]ethoxy]ethyl N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 175706492
2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 164739775
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 170312615
2-[2-[2-[2-[2-[2-[[4-(dimethylamino)phenyl]methyl-[(4-methoxyphenyl)methyl]carbamoyl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 164739760
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]-5-[(2,2-dimethylhydrazinyl)methyl]phenyl] N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 164739584
[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate
CID 170312631
N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 22954099
2-N-[2-(3-methoxyphenyl)ethyl]-6-N,6-N-dipropylpyridine-2,6-dicarboxamide
CID 109098644
methyl 4-[[[4-(aminomethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoate
CID 142934608
(2S)-2-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 66568463
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxymethyl]-1,3-thiazol-2-amine
CID 167465397

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate (CID 164739457) is bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate is COc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCCOCCOC(=O)c2cccc(C(=O)OCCOCCOC(=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1.
What is the InChIKey of bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate?
The InChIKey is MQUDEXPGZIZCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O14/c1-57-40-14-5-10-36(28-40)32-51(33-37-11-6-15-41(29-37)58-2)48(55)65-26-22-61-20-24-63-46(53)44-18-9-19-45(50-44)47(54)64-25-21-62-23-27-66-49(56)52(34-38-12-7-16-42(30-38)59-3)35-39-13-8-17-43(31-39)60-4/h5-19,28-31H,20-27,32-35H2,1-4H3.
What are the key properties of bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate?
bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate has a molecular weight of 909.99 g/mol, XLogP of 7.14, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 164739457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).