tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate

C33H33BrClFN2O3 — CID 142451236

IUPACtert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C33H33BrClFN2O3/c1-20-29(24-17-22(34)11-14-27(24)38-30(20)21-9-7-6-8-10-21)31(40)37-19-33(5,16-15-28(39)41-32(2,3)4)25-18-23(36)12-13-26(25)35/h6-14,17-18H,15-16,19H2,1-5H3,(H,37,40)
InChIKeyWORGHICNIGHADE-UHFFFAOYSA-N
MW639.99 g/mol
LogP8.57
Rot. Bonds8

About tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate

tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate (PubChem CID 142451236) has the molecular formula C33H33BrClFN2O3 and a molecular weight of 639.99 g/mol. Its IUPAC name is tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
PubChem CID142451236
Molecular FormulaC33H33BrClFN2O3
Molecular Weight639.99 g/mol
Exact Mass638.13
IUPAC Nametert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C33H33BrClFN2O3/c1-20-29(24-17-22(34)11-14-27(24)38-30(20)21-9-7-6-8-10-21)31(40)37-19-33(5,16-15-28(39)41-32(2,3)4)25-18-23(36)12-13-26(25)35/h6-14,17-18H,15-16,19H2,1-5H3,(H,37,40)
InChIKeyWORGHICNIGHADE-UHFFFAOYSA-N
XLogP8.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
CID 162679894
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
(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
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
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
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 146368479
tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate (CID 142451236) is tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate?
The InChIKey is WORGHICNIGHADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrClFN2O3/c1-20-29(24-17-22(34)11-14-27(24)38-30(20)21-9-7-6-8-10-21)31(40)37-19-33(5,16-15-28(39)41-32(2,3)4)25-18-23(36)12-13-26(25)35/h6-14,17-18H,15-16,19H2,1-5H3,(H,37,40).
What are the key properties of tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate?
tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate has a molecular weight of 639.99 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate is sourced from PubChem (CID 142451236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).