(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C31H44N4O9 — CID 175824137

IUPAC(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCOCCOCc1cn([C@@H]2c3cc(C(=O)O)ccc3N(C(C)=O)C(CC)C2C)nn1
InChIInChI=1S/C31H44N4O9/c1-5-9-39-10-11-40-12-13-41-14-15-42-16-17-43-18-19-44-22-26-21-34(33-32-26)30-23(3)28(6-2)35(24(4)36)29-8-7-25(31(37)38)20-27(29)30/h1,7-8,20-21,23,28,30H,6,9-19,22H2,2-4H3,(H,37,38)/t23?,28?,30-/m0/s1
InChIKeyWROCVUNQHVEOLG-ZYRRJJQFSA-N
MW616.71 g/mol
LogP2.58
Rot. Bonds21

About (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 175824137) has the molecular formula C31H44N4O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID175824137
Molecular FormulaC31H44N4O9
Molecular Weight616.71 g/mol
Exact Mass616.31
IUPAC Name(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESC#CCOCCOCCOCCOCCOCCOCc1cn([C@@H]2c3cc(C(=O)O)ccc3N(C(C)=O)C(CC)C2C)nn1
InChIInChI=1S/C31H44N4O9/c1-5-9-39-10-11-40-12-13-41-14-15-42-16-17-43-18-19-44-22-26-21-34(33-32-26)30-23(3)28(6-2)35(24(4)36)29-8-7-25(31(37)38)20-27(29)30/h1,7-8,20-21,23,28,30H,6,9-19,22H2,2-4H3,(H,37,38)/t23?,28?,30-/m0/s1
InChIKeyWROCVUNQHVEOLG-ZYRRJJQFSA-N
XLogP2.58
TPSA143.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 175824137) is (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is C#CCOCCOCCOCCOCCOCCOCc1cn([C@@H]2c3cc(C(=O)O)ccc3N(C(C)=O)C(CC)C2C)nn1.
What is the InChIKey of (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is WROCVUNQHVEOLG-ZYRRJJQFSA-N. The full InChI is InChI=1S/C31H44N4O9/c1-5-9-39-10-11-40-12-13-41-14-15-42-16-17-43-18-19-44-22-26-21-34(33-32-26)30-23(3)28(6-2)35(24(4)36)29-8-7-25(31(37)38)20-27(29)30/h1,7-8,20-21,23,28,30H,6,9-19,22H2,2-4H3,(H,37,38)/t23?,28?,30-/m0/s1.
What are the key properties of (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
(4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 616.71 g/mol, XLogP of 2.58, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-acetyl-2-ethyl-3-methyl-4-[4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 175824137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).