[(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

C45H50N2O9 — CID 23806220

IUPAC[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C45H50N2O9/c1-3-54-41(50)29-39-43(56-45(52)34-19-17-32(18-20-34)31-11-6-4-7-12-31)42(46-44(51)33-13-8-5-9-14-33)37-28-36(55-26-10-25-48)23-24-38(37)47(39)40(49)27-30-15-21-35(53-2)22-16-30/h4,6-7,11-12,15-24,28,33,39,42-43,48H,3,5,8-10,13-14,25-27,29H2,1-2H3,(H,46,51)/t39-,42-,43-/m0/s1
InChIKeyIHPZKBBHYWGFPF-GWSVQTBVSA-N
MW762.90 g/mol
LogP7.00
Rot. Bonds15

About [(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

[(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 (PubChem CID 23806220) has the molecular formula C45H50N2O9 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23806220
Molecular FormulaC45H50N2O9
Molecular Weight762.90 g/mol
Exact Mass762.35
IUPAC Name[(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
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C45H50N2O9/c1-3-54-41(50)29-39-43(56-45(52)34-19-17-32(18-20-34)31-11-6-4-7-12-31)42(46-44(51)33-13-8-5-9-14-33)37-28-36(55-26-10-25-48)23-24-38(37)47(39)40(49)27-30-15-21-35(53-2)22-16-30/h4,6-7,11-12,15-24,28,33,39,42-43,48H,3,5,8-10,13-14,25-27,29H2,1-2H3,(H,46,51)/t39-,42-,43-/m0/s1
InChIKeyIHPZKBBHYWGFPF-GWSVQTBVSA-N
XLogP7.00
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 57.00
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)-4-(cyclohexanecarbonylamino)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate 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)-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)-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
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
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-[(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
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
CID 150757406
2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379
1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-[(4-phenylphenyl)methyl]amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
CID 23748042

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)C2CCCCC2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of [(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?
The InChIKey is IHPZKBBHYWGFPF-GWSVQTBVSA-N. The full InChI is InChI=1S/C45H50N2O9/c1-3-54-41(50)29-39-43(56-45(52)34-19-17-32(18-20-34)31-11-6-4-7-12-31)42(46-44(51)33-13-8-5-9-14-33)37-28-36(55-26-10-25-48)23-24-38(37)47(39)40(49)27-30-15-21-35(53-2)22-16-30/h4,6-7,11-12,15-24,28,33,39,42-43,48H,3,5,8-10,13-14,25-27,29H2,1-2H3,(H,46,51)/t39-,42-,43-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 762.90 g/mol, XLogP of 7.00, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23806220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).