pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate

C60H50N2O12 — CID 138722736

IUPACpentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate
SMILESCCOC(=O)c1cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)cccc2c1N(C)C
InChIInChI=1S/C60H50N2O12/c1-4-69-55(63)46-33-61-53-44(31-20-32-45(53)54(46)62(2)3)47-48(56(64)70-34-39-21-10-5-11-22-39)50(58(66)72-36-41-25-14-7-15-26-41)52(60(68)74-38-43-29-18-9-19-30-43)51(59(67)73-37-42-27-16-8-17-28-42)49(47)57(65)71-35-40-23-12-6-13-24-40/h5-33H,4,34-38H2,1-3H3
InChIKeyHFDRSGSIXXJPNH-UHFFFAOYSA-N
MW991.06 g/mol
LogP10.93
Rot. Bonds19

About pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate

pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate (PubChem CID 138722736) has the molecular formula C60H50N2O12 and a molecular weight of 991.06 g/mol. Its IUPAC name is pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate.

Molecular Properties

Compound Namepentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate
PubChem CID138722736
Molecular FormulaC60H50N2O12
Molecular Weight991.06 g/mol
Exact Mass990.34
IUPAC Namepentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate
SMILESCCOC(=O)c1cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)cccc2c1N(C)C
InChIInChI=1S/C60H50N2O12/c1-4-69-55(63)46-33-61-53-44(31-20-32-45(53)54(46)62(2)3)47-48(56(64)70-34-39-21-10-5-11-22-39)50(58(66)72-36-41-25-14-7-15-26-41)52(60(68)74-38-43-29-18-9-19-30-43)51(59(67)73-37-42-27-16-8-17-28-42)49(47)57(65)71-35-40-23-12-6-13-24-40/h5-33H,4,34-38H2,1-3H3
InChIKeyHFDRSGSIXXJPNH-UHFFFAOYSA-N
XLogP10.93
TPSA173.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.06
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate with MolForge

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Related Compounds

4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
CID 138722739
4-(dimethylamino)-7-fluoro-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
CID 138722738
ethyl 8-(2,3-dichlorophenyl)-4-(dimethylamino)-7-fluoroquinoline-3-carboxylate
CID 156882033
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
ethyl 4-[benzyl(ethyl)amino]benzo[h]quinoline-3-carboxylate
CID 23908170
ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881974
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
3-O-ethyl 8-O-methyl 4-(diethylamino)quinoline-3,8-dicarboxylate
CID 53269421
ethyl 8-methoxy-4-[4-(2-methoxyphenyl)phenyl]quinoline-3-carboxylate
CID 162662540
ethyl 8-bromo-4-[methyl(oxetan-3-yl)amino]quinoline-3-carboxylate
CID 134511540
diethyl 4-(dimethylamino)quinoline-3,7-dicarboxylate
CID 43839933

Frequently Asked Questions

What is the IUPAC name of pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate?
The IUPAC name of pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate (CID 138722736) is pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate.
What is the SMILES notation for pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate?
The canonical SMILES for pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate is CCOC(=O)c1cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)cccc2c1N(C)C.
What is the InChIKey of pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate?
The InChIKey is HFDRSGSIXXJPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2O12/c1-4-69-55(63)46-33-61-53-44(31-20-32-45(53)54(46)62(2)3)47-48(56(64)70-34-39-21-10-5-11-22-39)50(58(66)72-36-41-25-14-7-15-26-41)52(60(68)74-38-43-29-18-9-19-30-43)51(59(67)73-37-42-27-16-8-17-28-42)49(47)57(65)71-35-40-23-12-6-13-24-40/h5-33H,4,34-38H2,1-3H3.
What are the key properties of pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate?
pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate has a molecular weight of 991.06 g/mol, XLogP of 10.93, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentabenzyl 6-[4-(dimethylamino)-3-ethoxycarbonylquinolin-8-yl]benzene-1,2,3,4,5-pentacarboxylate is sourced from PubChem (CID 138722736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).