(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde

C19H22N2O4 — CID 88990232

IUPAC(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde
SMILESC=Cc1cc2c(O[C@H]3CN[C@H](C=O)C3)cc(OCC)nc2cc1OC
InChIInChI=1S/C19H22N2O4/c1-4-12-6-15-16(8-17(12)23-3)21-19(24-5-2)9-18(15)25-14-7-13(11-22)20-10-14/h4,6,8-9,11,13-14,20H,1,5,7,10H2,2-3H3/t13-,14+/m0/s1
InChIKeyKQFLJHRRYDLQDH-UONOGXRCSA-N
MW342.40 g/mol
LogP2.59
Rot. Bonds7

About (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde

(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde (PubChem CID 88990232) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde
PubChem CID88990232
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde
SMILESC=Cc1cc2c(O[C@H]3CN[C@H](C=O)C3)cc(OCC)nc2cc1OC
InChIInChI=1S/C19H22N2O4/c1-4-12-6-15-16(8-17(12)23-3)21-19(24-5-2)9-18(15)25-14-7-13(11-22)20-10-14/h4,6,8-9,11,13-14,20H,1,5,7,10H2,2-3H3/t13-,14+/m0/s1
InChIKeyKQFLJHRRYDLQDH-UONOGXRCSA-N
XLogP2.59
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[2-[[(1S)-1-(benzylcarbamoyl)butyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 15956237
5,7-Dimethoxy-2-(4-propoxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)quinoline
CID 168277863
(2S,4R)-1-tert-butoxycarbonyl-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxylic acid
CID 5277154
methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
CID 57785646
methyl (2S,4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylate
CID 58593809
methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10-dioxo-22-(trifluoromethylsulfonyloxy)-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
CID 59279838
(4R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 68274726
Methyl 1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
CID 68795591
[1-[4-(2-Ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2-[(2-ethyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-dimethyl-(2,2,2-trifluoroethoxycarbonyl)azanium
CID 87517049
methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate
CID 87648453
(2S)-2-amino-1-[(3S,4R)-4-[3-[1,1-difluoro-5-[(2R)-2-hydroperoxycyclopropyl]pentyl]-7-ethoxyquinolin-2-yl]oxy-3-methyl-2-(oxomethyl)pyrrolidin-1-yl]propan-1-one;ethane;vanadium
CID 145697209
(2S,4R)-1-[(2S)-2-[(2-fluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 146737666

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde (CID 88990232) is (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde is C=Cc1cc2c(O[C@H]3CN[C@H](C=O)C3)cc(OCC)nc2cc1OC.
What is the InChIKey of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde?
The InChIKey is KQFLJHRRYDLQDH-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-12-6-15-16(8-17(12)23-3)21-19(24-5-2)9-18(15)25-14-7-13(11-22)20-10-14/h4,6,8-9,11,13-14,20H,1,5,7,10H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde?
(2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde has a molecular weight of 342.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbaldehyde is sourced from PubChem (CID 88990232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).