methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate

C44H58N8O10 — CID 166139129

IUPACmethyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCC1[C@@H](C)C(n2cc(COCCOCCOCCOCc3cn([C@@H]4c5cc(C(=O)OC)ccc5N(C(C)=O)C(CC)[C@H]4C)nn3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O
InChIInChI=1S/C44H58N8O10/c1-9-37-27(3)41(35-21-31(43(55)57-7)11-13-39(35)51(37)29(5)53)49-23-33(45-47-49)25-61-19-17-59-15-16-60-18-20-62-26-34-24-50(48-46-34)42-28(4)38(10-2)52(30(6)54)40-14-12-32(22-36(40)42)44(56)58-8/h11-14,21-24,27-28,37-38,41-42H,9-10,15-20,25-26H2,1-8H3/t27-,28-,37?,38?,41+,42?/m1/s1
InChIKeyIZGXCMQPUXBLPE-CQTYKJNDSA-N
MW858.99 g/mol
LogP4.95
Rot. Bonds19

About methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate

methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 166139129) has the molecular formula C44H58N8O10 and a molecular weight of 858.99 g/mol. Its IUPAC name is methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID166139129
Molecular FormulaC44H58N8O10
Molecular Weight858.99 g/mol
Exact Mass858.43
IUPAC Namemethyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCC1[C@@H](C)C(n2cc(COCCOCCOCCOCc3cn([C@@H]4c5cc(C(=O)OC)ccc5N(C(C)=O)C(CC)[C@H]4C)nn3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O
InChIInChI=1S/C44H58N8O10/c1-9-37-27(3)41(35-21-31(43(55)57-7)11-13-39(35)51(37)29(5)53)49-23-33(45-47-49)25-61-19-17-59-15-16-60-18-20-62-26-34-24-50(48-46-34)42-28(4)38(10-2)52(30(6)54)40-14-12-32(22-36(40)42)44(56)58-8/h11-14,21-24,27-28,37-38,41-42H,9-10,15-20,25-26H2,1-8H3/t27-,28-,37?,38?,41+,42?/m1/s1
InChIKeyIZGXCMQPUXBLPE-CQTYKJNDSA-N
XLogP4.95
TPSA191.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 166139129) is methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate is CCC1[C@@H](C)C(n2cc(COCCOCCOCCOCc3cn([C@@H]4c5cc(C(=O)OC)ccc5N(C(C)=O)C(CC)[C@H]4C)nn3)nn2)c2cc(C(=O)OC)ccc2N1C(C)=O.
What is the InChIKey of methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is IZGXCMQPUXBLPE-CQTYKJNDSA-N. The full InChI is InChI=1S/C44H58N8O10/c1-9-37-27(3)41(35-21-31(43(55)57-7)11-13-39(35)51(37)29(5)53)49-23-33(45-47-49)25-61-19-17-59-15-16-60-18-20-62-26-34-24-50(48-46-34)42-28(4)38(10-2)52(30(6)54)40-14-12-32(22-36(40)42)44(56)58-8/h11-14,21-24,27-28,37-38,41-42H,9-10,15-20,25-26H2,1-8H3/t27-,28-,37?,38?,41+,42?/m1/s1.
What are the key properties of methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate?
methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 858.99 g/mol, XLogP of 4.95, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-acetyl-4-[4-[2-[2-[2-[[1-[(3R)-1-acetyl-2-ethyl-6-methoxycarbonyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 166139129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).