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

C37H34N2O8 — CID 44578245

IUPAC2-[(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
SMILESCOCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc3ccccc3c1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H34N2O8/c1-45-16-17-46-22-47-29-14-15-31-30(20-29)34(38-36(43)27-12-10-23-6-2-4-8-25(23)18-27)35(42)32(21-33(40)41)39(31)37(44)28-13-11-24-7-3-5-9-26(24)19-28/h2-15,18-20,32,34-35,42H,16-17,21-22H2,1H3,(H,38,43)(H,40,41)/t32-,34-,35-/m0/s1
InChIKeyXOSXYBCDOASWII-SYRLMZQMSA-N
MW634.69 g/mol
LogP5.33
Rot. Bonds11

About 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

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 (PubChem CID 44578245) has the molecular formula C37H34N2O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID44578245
Molecular FormulaC37H34N2O8
Molecular Weight634.69 g/mol
Exact Mass634.23
IUPAC Name2-[(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
SMILESCOCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc3ccccc3c1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C37H34N2O8/c1-45-16-17-46-22-47-29-14-15-31-30(20-29)34(38-36(43)27-12-10-23-6-2-4-8-25(23)18-27)35(42)32(21-33(40)41)39(31)37(44)28-13-11-24-7-3-5-9-26(24)19-28/h2-15,18-20,32,34-35,42H,16-17,21-22H2,1H3,(H,38,43)(H,40,41)/t32-,34-,35-/m0/s1
InChIKeyXOSXYBCDOASWII-SYRLMZQMSA-N
XLogP5.33
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(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
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220
[(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-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
CID 23748036
[(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
4-(2-methoxyethoxy)-N-naphthalen-2-ylbenzamide
CID 17232007
N-(1-ethylpiperidin-1-ium-4-yl)naphthalene-2-carboxamide
CID 9091090
N-[2-(4-ethoxyphenoxy)ethyl]naphthalene-2-carboxamide
CID 9022506
(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 68927732
[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
CID 6709834
N-[1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-naphthalen-2-yloxy-N-phenylacetamide
CID 23991694
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc3ccccc3c1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is XOSXYBCDOASWII-SYRLMZQMSA-N. The full InChI is InChI=1S/C37H34N2O8/c1-45-16-17-46-22-47-29-14-15-31-30(20-29)34(38-36(43)27-12-10-23-6-2-4-8-25(23)18-27)35(42)32(21-33(40)41)39(31)37(44)28-13-11-24-7-3-5-9-26(24)19-28/h2-15,18-20,32,34-35,42H,16-17,21-22H2,1H3,(H,38,43)(H,40,41)/t32-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.69 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).