tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate

C32H38BrClFN3O3 — CID 142451477

IUPACtert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
SMILESCc1c(N2CCC(C)CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C32H38BrClFN3O3/c1-19-12-14-38(15-13-19)30-20(2)29(25-16-22(33)7-10-27(25)37-30)31(40)36-18-21(6-11-28(39)41-32(3,4)5)24-17-23(35)8-9-26(24)34/h7-10,16-17,19,21H,6,11-15,18H2,1-5H3,(H,36,40)
InChIKeyOWUOCGLGPZVSNS-UHFFFAOYSA-N
MW647.03 g/mol
LogP7.97
Rot. Bonds8

About tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate

tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate (PubChem CID 142451477) has the molecular formula C32H38BrClFN3O3 and a molecular weight of 647.03 g/mol. Its IUPAC name is tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
PubChem CID142451477
Molecular FormulaC32H38BrClFN3O3
Molecular Weight647.03 g/mol
Exact Mass645.18
IUPAC Nametert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
SMILESCc1c(N2CCC(C)CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C32H38BrClFN3O3/c1-19-12-14-38(15-13-19)30-20(2)29(25-16-22(33)7-10-27(25)37-30)31(40)36-18-21(6-11-28(39)41-32(3,4)5)24-17-23(35)8-9-26(24)34/h7-10,16-17,19,21H,6,11-15,18H2,1-5H3,(H,36,40)
InChIKeyOWUOCGLGPZVSNS-UHFFFAOYSA-N
XLogP7.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.03
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451558
tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451434
tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451541
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162677940
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
CID 146368364
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 142451479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The IUPAC name of tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate (CID 142451477) is tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate.
What is the SMILES notation for tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The canonical SMILES for tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate is Cc1c(N2CCC(C)CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The InChIKey is OWUOCGLGPZVSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrClFN3O3/c1-19-12-14-38(15-13-19)30-20(2)29(25-16-22(33)7-10-27(25)37-30)31(40)36-18-21(6-11-28(39)41-32(3,4)5)24-17-23(35)8-9-26(24)34/h7-10,16-17,19,21H,6,11-15,18H2,1-5H3,(H,36,40).
What are the key properties of tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate has a molecular weight of 647.03 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate is sourced from PubChem (CID 142451477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).