[(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

C46H41N3O8 — CID 23947587

IUPAC[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C46H41N3O8/c1-2-55-41(51)29-40-43(57-46(54)35-20-11-10-19-34(35)30-14-5-3-6-15-30)42(48-44(52)32-17-7-4-8-18-32)36-28-33(56-27-13-26-50)23-25-39(36)49(40)45(53)38-24-22-31-16-9-12-21-37(31)47-38/h3-12,14-25,28,40,42-43,50H,2,13,26-27,29H2,1H3,(H,48,52)/t40-,42-,43-/m0/s1
InChIKeyQAQOBAJIIRCNEA-RXJPVNSLSA-N
MW763.85 g/mol
LogP7.34
Rot. Bonds13

About [(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

[(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 (PubChem CID 23947587) has the molecular formula C46H41N3O8 and a molecular weight of 763.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23947587
Molecular FormulaC46H41N3O8
Molecular Weight763.85 g/mol
Exact Mass763.29
IUPAC Name[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C46H41N3O8/c1-2-55-41(51)29-40-43(57-46(54)35-20-11-10-19-34(35)30-14-5-3-6-15-30)42(48-44(52)32-17-7-4-8-18-32)36-28-33(56-27-13-26-50)23-25-39(36)49(40)45(53)38-24-22-31-16-9-12-21-37(31)47-38/h3-12,14-25,28,40,42-43,50H,2,13,26-27,29H2,1H3,(H,48,52)/t40-,42-,43-/m0/s1
InChIKeyQAQOBAJIIRCNEA-RXJPVNSLSA-N
XLogP7.34
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.85
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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-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)-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)-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
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)-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-[(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
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-ethyl-6,7-dimethyl-4-(quinoline-2-carbonyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 58656548
benzyl 2-[[2-(4-ethoxyphenyl)benzoyl]amino]quinoline-6-carboxylate
CID 69277610
ethyl 2-[[2-oxo-6-(quinolin-2-ylmethoxy)-3,4-dihydroquinolin-1-yl]methyl]benzoate
CID 70105754

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(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?
The InChIKey is QAQOBAJIIRCNEA-RXJPVNSLSA-N. The full InChI is InChI=1S/C46H41N3O8/c1-2-55-41(51)29-40-43(57-46(54)35-20-11-10-19-34(35)30-14-5-3-6-15-30)42(48-44(52)32-17-7-4-8-18-32)36-28-33(56-27-13-26-50)23-25-39(36)49(40)45(53)38-24-22-31-16-9-12-21-37(31)47-38/h3-12,14-25,28,40,42-43,50H,2,13,26-27,29H2,1H3,(H,48,52)/t40-,42-,43-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 763.85 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23947587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).