[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate

C40H42N2O10 — CID 23947557

IUPAC[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C40H42N2O10/c1-2-49-34(44)24-32-36(52-40(48)30-22-27-16-9-10-17-33(27)51-39(30)47)35(41-37(45)25-12-5-3-6-13-25)29-23-28(50-21-11-20-43)18-19-31(29)42(32)38(46)26-14-7-4-8-15-26/h4,7-10,14-19,22-23,25,32,35-36,43H,2-3,5-6,11-13,20-21,24H2,1H3,(H,41,45)/t32-,35-,36-/m0/s1
InChIKeyHNAOLWZCGMTHND-PUBVIUOISA-N
MW710.78 g/mol
LogP5.50
Rot. Bonds12

About [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate

[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate (PubChem CID 23947557) has the molecular formula C40H42N2O10 and a molecular weight of 710.78 g/mol. Its IUPAC name is [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate
PubChem CID23947557
Molecular FormulaC40H42N2O10
Molecular Weight710.78 g/mol
Exact Mass710.28
IUPAC Name[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C40H42N2O10/c1-2-49-34(44)24-32-36(52-40(48)30-22-27-16-9-10-17-33(27)51-39(30)47)35(41-37(45)25-12-5-3-6-13-25)29-23-28(50-21-11-20-43)18-19-31(29)42(32)38(46)26-14-7-4-8-15-26/h4,7-10,14-19,22-23,25,32,35-36,43H,2-3,5-6,11-13,20-21,24H2,1H3,(H,41,45)/t32-,35-,36-/m0/s1
InChIKeyHNAOLWZCGMTHND-PUBVIUOISA-N
XLogP5.50
TPSA161.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate with MolForge

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Related Compounds

[(2S,3R,4S)-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
CID 23806220
[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23891622
[(2S,3R,4S)-4-benzamido-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl] 2-phenylbenzoate
CID 23947587
[(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
[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23748036
ethyl 2-[(3S,10S,10aS)-10-benzamido-8-(3-hydroxypropoxy)-3-(2-methylpropyl)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710316
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
ethyl 2-[(3S,10S,10aS)-10-benzamido-8-(3-hydroxypropoxy)-2-[2-(4-methoxyphenyl)acetyl]-3-(2-methylpropyl)-4-oxo-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710237
ethyl 2-[(10S,10aS)-8-(3-hydroxypropoxy)-10-(2-methylpropanoylamino)-4-oxo-2-(3-phenylpropanoyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710393
(3R)-N-cyclopropyl-1-(2-oxochromene-3-carbonyl)piperidine-3-carboxamide
CID 94352979
ethyl 2-[(3S,10S,10aS)-3-benzyl-10-[(3,4-dimethoxybenzoyl)amino]-8-(3-hydroxypropoxy)-4-oxo-2-(2-phenylacetyl)-1,3,10,10a-tetrahydropyrazino[1,2-a]indol-1-yl]acetate
CID 6710397
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7223515

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate (CID 23947557) is [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2cc3ccccc3oc2=O)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The InChIKey is HNAOLWZCGMTHND-PUBVIUOISA-N. The full InChI is InChI=1S/C40H42N2O10/c1-2-49-34(44)24-32-36(52-40(48)30-22-27-16-9-10-17-33(27)51-39(30)47)35(41-37(45)25-12-5-3-6-13-25)29-23-28(50-21-11-20-43)18-19-31(29)42(32)38(46)26-14-7-4-8-15-26/h4,7-10,14-19,22-23,25,32,35-36,43H,2-3,5-6,11-13,20-21,24H2,1H3,(H,41,45)/t32-,35-,36-/m0/s1.
What are the key properties of [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
[(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate has a molecular weight of 710.78 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-benzoyl-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 23947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).