[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate

C49H42N4O8 — CID 23748671

IUPAC[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C49H42N4O8/c1-2-59-44(55)30-43-46(61-49(58)36-18-9-8-17-35(36)31-13-4-3-5-14-31)45(52-47(56)40-24-21-32-15-6-10-19-38(32)50-40)37-29-34(60-28-12-27-54)23-26-42(37)53(43)48(57)41-25-22-33-16-7-11-20-39(33)51-41/h3-11,13-26,29,43,45-46,54H,2,12,27-28,30H2,1H3,(H,52,56)/t43-,45-,46-/m0/s1
InChIKeyWBADMXWPJMLTLU-YGXUVVMPSA-N
MW814.90 g/mol
LogP7.89
Rot. Bonds13

About [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate

[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate (PubChem CID 23748671) has the molecular formula C49H42N4O8 and a molecular weight of 814.90 g/mol. Its IUPAC name is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
PubChem CID23748671
Molecular FormulaC49H42N4O8
Molecular Weight814.90 g/mol
Exact Mass814.30
IUPAC Name[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C49H42N4O8/c1-2-59-44(55)30-43-46(61-49(58)36-18-9-8-17-35(36)31-13-4-3-5-14-31)45(52-47(56)40-24-21-32-15-6-10-19-38(32)50-40)37-29-34(60-28-12-27-54)23-26-42(37)53(43)48(57)41-25-22-33-16-7-11-20-39(33)51-41/h3-11,13-26,29,43,45-46,54H,2,12,27-28,30H2,1H3,(H,52,56)/t43-,45-,46-/m0/s1
InChIKeyWBADMXWPJMLTLU-YGXUVVMPSA-N
XLogP7.89
TPSA157.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.90
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The IUPAC name of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate (CID 23748671) is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate.
What is the SMILES notation for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The canonical SMILES for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
The InChIKey is WBADMXWPJMLTLU-YGXUVVMPSA-N. The full InChI is InChI=1S/C49H42N4O8/c1-2-59-44(55)30-43-46(61-49(58)36-18-9-8-17-35(36)31-13-4-3-5-14-31)45(52-47(56)40-24-21-32-15-6-10-19-38(32)50-40)37-29-34(60-28-12-27-54)23-26-42(37)53(43)48(57)41-25-22-33-16-7-11-20-39(33)51-41/h3-11,13-26,29,43,45-46,54H,2,12,27-28,30H2,1H3,(H,52,56)/t43-,45-,46-/m0/s1.
What are the key properties of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate?
[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate has a molecular weight of 814.90 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-4-(quinoline-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate is sourced from PubChem (CID 23748671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).