tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate

C35H36N2O3 — CID 123667195

IUPACtert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1cccc(CN2CCCc3cc(C(=O)NCc4ccccc4)ccc32)c1
InChIInChI=1S/C35H36N2O3/c1-35(2,3)40-34(39)31-17-8-7-16-30(31)27-14-9-13-26(21-27)24-37-20-10-15-28-22-29(18-19-32(28)37)33(38)36-23-25-11-5-4-6-12-25/h4-9,11-14,16-19,21-22H,10,15,20,23-24H2,1-3H3,(H,36,38)
InChIKeyLIRLUFNGGUIWEN-UHFFFAOYSA-N
MW532.68 g/mol
LogP7.19
Rot. Bonds7

About tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate (PubChem CID 123667195) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
PubChem CID123667195
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Nametert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1cccc(CN2CCCc3cc(C(=O)NCc4ccccc4)ccc32)c1
InChIInChI=1S/C35H36N2O3/c1-35(2,3)40-34(39)31-17-8-7-16-30(31)27-14-9-13-26(21-27)24-37-20-10-15-28-22-29(18-19-32(28)37)33(38)36-23-25-11-5-4-6-12-25/h4-9,11-14,16-19,21-22H,10,15,20,23-24H2,1-3H3,(H,36,38)
InChIKeyLIRLUFNGGUIWEN-UHFFFAOYSA-N
XLogP7.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
CID 157383212
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
1-[(3-carbamoylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 75455915
2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
CID 126499518
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
N-benzyl-2-[3-(methylcarbamoyl)phenyl]benzamide
CID 171673970
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate (CID 123667195) is tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1cccc(CN2CCCc3cc(C(=O)NCc4ccccc4)ccc32)c1.
What is the InChIKey of tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate?
The InChIKey is LIRLUFNGGUIWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-35(2,3)40-34(39)31-17-8-7-16-30(31)27-14-9-13-26(21-27)24-37-20-10-15-28-22-29(18-19-32(28)37)33(38)36-23-25-11-5-4-6-12-25/h4-9,11-14,16-19,21-22H,10,15,20,23-24H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate has a molecular weight of 532.68 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 123667195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).