[(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

C48H42N2O9 — CID 23891622

IUPAC[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C48H42N2O9/c1-2-57-42(52)30-41-45(59-48(56)35-21-19-33(20-22-35)44(53)32-13-5-3-6-14-32)43(49-46(54)37-23-18-31-12-9-10-17-36(31)28-37)39-29-38(58-27-11-26-51)24-25-40(39)50(41)47(55)34-15-7-4-8-16-34/h3-10,12-25,28-29,41,43,45,51H,2,11,26-27,30H2,1H3,(H,49,54)/t41-,43-,45-/m0/s1
InChIKeyCUHUZSSBTKOSTQ-FALIWHSGSA-N
MW790.87 g/mol
LogP7.51
Rot. Bonds14

About [(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

[(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 (PubChem CID 23891622) has the molecular formula C48H42N2O9 and a molecular weight of 790.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23891622
Molecular FormulaC48H42N2O9
Molecular Weight790.87 g/mol
Exact Mass790.29
IUPAC Name[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C48H42N2O9/c1-2-57-42(52)30-41-45(59-48(56)35-21-19-33(20-22-35)44(53)32-13-5-3-6-14-32)43(49-46(54)37-23-18-31-12-9-10-17-36(31)28-37)39-29-38(58-27-11-26-51)24-25-40(39)50(41)47(55)34-15-7-4-8-16-34/h3-10,12-25,28-29,41,43,45,51H,2,11,26-27,30H2,1H3,(H,49,54)/t41-,43-,45-/m0/s1
InChIKeyCUHUZSSBTKOSTQ-FALIWHSGSA-N
XLogP7.51
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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)-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
[(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
2-[(2S,3R,4S)-3-hydroxy-6-(2-methoxyethoxymethoxy)-1-(naphthalene-2-carbonyl)-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-2-yl]acetic acid
CID 44578245
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
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
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
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is CUHUZSSBTKOSTQ-FALIWHSGSA-N. The full InChI is InChI=1S/C48H42N2O9/c1-2-57-42(52)30-41-45(59-48(56)35-21-19-33(20-22-35)44(53)32-13-5-3-6-14-32)43(49-46(54)37-23-18-31-12-9-10-17-36(31)28-37)39-29-38(58-27-11-26-51)24-25-40(39)50(41)47(55)34-15-7-4-8-16-34/h3-10,12-25,28-29,41,43,45,51H,2,11,26-27,30H2,1H3,(H,49,54)/t41-,43-,45-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 790.87 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate is sourced from PubChem (CID 23891622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).