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

C38H40N2O10 — CID 23777687

IUPAC[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-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)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C38H40N2O10/c1-4-47-33(43)22-30-35(50-38(46)28-20-25-13-8-9-14-31(25)49-37(28)45)34(39-32(42)19-23(2)3)27-21-26(48-18-10-17-41)15-16-29(27)40(30)36(44)24-11-6-5-7-12-24/h5-9,11-16,20-21,23,30,34-35,41H,4,10,17-19,22H2,1-3H3,(H,39,42)/t30-,34-,35-/m0/s1
InChIKeyVULREAXKPQTCEV-RCTKZWLUSA-N
MW684.74 g/mol
LogP4.97
Rot. Bonds13

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

[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate (PubChem CID 23777687) has the molecular formula C38H40N2O10 and a molecular weight of 684.74 g/mol. Its IUPAC name is [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate
PubChem CID23777687
Molecular FormulaC38H40N2O10
Molecular Weight684.74 g/mol
Exact Mass684.27
IUPAC Name[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-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)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C38H40N2O10/c1-4-47-33(43)22-30-35(50-38(46)28-20-25-13-8-9-14-31(25)49-37(28)45)34(39-32(42)19-23(2)3)27-21-26(48-18-10-17-41)15-16-29(27)40(30)36(44)24-11-6-5-7-12-24/h5-9,11-16,20-21,23,30,34-35,41H,4,10,17-19,22H2,1-3H3,(H,39,42)/t30-,34-,35-/m0/s1
InChIKeyVULREAXKPQTCEV-RCTKZWLUSA-N
XLogP4.97
TPSA161.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.74
LogP ≤ 54.97
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-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate (CID 23777687) is [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-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)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
The InChIKey is VULREAXKPQTCEV-RCTKZWLUSA-N. The full InChI is InChI=1S/C38H40N2O10/c1-4-47-33(43)22-30-35(50-38(46)28-20-25-13-8-9-14-31(25)49-37(28)45)34(39-32(42)19-23(2)3)27-21-26(48-18-10-17-41)15-16-29(27)40(30)36(44)24-11-6-5-7-12-24/h5-9,11-16,20-21,23,30,34-35,41H,4,10,17-19,22H2,1-3H3,(H,39,42)/t30-,34-,35-/m0/s1.
What are the key properties of [(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate?
[(2S,3R,4S)-1-benzoyl-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate has a molecular weight of 684.74 g/mol, XLogP of 4.97, 13 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-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-4-(3-methylbutanoylamino)-3,4-dihydro-2H-quinolin-3-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 23777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).