tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate

C34H36BrClN2O3 — CID 142451370

IUPACtert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C34H36BrClN2O3/c1-22-30(25-20-24(35)17-18-28(25)38-31(22)23-12-7-6-8-13-23)32(40)37-21-34(5,26-14-9-10-15-27(26)36)19-11-16-29(39)41-33(2,3)4/h6-10,12-15,17-18,20H,11,16,19,21H2,1-5H3,(H,37,40)
InChIKeyVELFFOGGTZQVEF-UHFFFAOYSA-N
MW636.03 g/mol
LogP8.83
Rot. Bonds9

About tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate

tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate (PubChem CID 142451370) has the molecular formula C34H36BrClN2O3 and a molecular weight of 636.03 g/mol. Its IUPAC name is tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
PubChem CID142451370
Molecular FormulaC34H36BrClN2O3
Molecular Weight636.03 g/mol
Exact Mass634.16
IUPAC Nametert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCCC(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C34H36BrClN2O3/c1-22-30(25-20-24(35)17-18-28(25)38-31(22)23-12-7-6-8-13-23)32(40)37-21-34(5,26-14-9-10-15-27(26)36)19-11-16-29(39)41-33(2,3)4/h6-10,12-15,17-18,20H,11,16,19,21H2,1-5H3,(H,37,40)
InChIKeyVELFFOGGTZQVEF-UHFFFAOYSA-N
XLogP8.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.03
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
CID 142451236
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
CID 162679894
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
CID 162679872
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
CID 146325505
tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451541
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 162679827
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 146368479
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The IUPAC name of tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate (CID 142451370) is tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate.
What is the SMILES notation for tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The canonical SMILES for tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCCC(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The InChIKey is VELFFOGGTZQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrClN2O3/c1-22-30(25-20-24(35)17-18-28(25)38-31(22)23-12-7-6-8-13-23)32(40)37-21-34(5,26-14-9-10-15-27(26)36)19-11-16-29(39)41-33(2,3)4/h6-10,12-15,17-18,20H,11,16,19,21H2,1-5H3,(H,37,40).
What are the key properties of tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate has a molecular weight of 636.03 g/mol, XLogP of 8.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate is sourced from PubChem (CID 142451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).