tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate

C30H34BrClFN3O4 — CID 142451558

IUPACtert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
SMILESCc1c(N2CCOCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C30H34BrClFN3O4/c1-18-27(23-15-20(31)6-9-25(23)35-28(18)36-11-13-39-14-12-36)29(38)34-17-19(5-10-26(37)40-30(2,3)4)22-16-21(33)7-8-24(22)32/h6-9,15-16,19H,5,10-14,17H2,1-4H3,(H,34,38)
InChIKeyKYOWNCAILLBKGF-UHFFFAOYSA-N
MW634.97 g/mol
LogP6.57
Rot. Bonds8

About tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate

tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate (PubChem CID 142451558) has the molecular formula C30H34BrClFN3O4 and a molecular weight of 634.97 g/mol. Its IUPAC name is tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
PubChem CID142451558
Molecular FormulaC30H34BrClFN3O4
Molecular Weight634.97 g/mol
Exact Mass633.14
IUPAC Nametert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
SMILESCc1c(N2CCOCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)OC(C)(C)C)c1cc(F)ccc1Cl
InChIInChI=1S/C30H34BrClFN3O4/c1-18-27(23-15-20(31)6-9-25(23)35-28(18)36-11-13-39-14-12-36)29(38)34-17-19(5-10-26(37)40-30(2,3)4)22-16-21(33)7-8-24(22)32/h6-9,15-16,19H,5,10-14,17H2,1-4H3,(H,34,38)
InChIKeyKYOWNCAILLBKGF-UHFFFAOYSA-N
XLogP6.57
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451477
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
(4S)-5-[(6-bromo-3-methyl-2-piperidin-1-ylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162677940
6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 142451479
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,5-difluorophenyl)pentanoate
CID 146368364
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451422
5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 172871697
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162677991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The IUPAC name of tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate (CID 142451558) is tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate.
What is the SMILES notation for tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The canonical SMILES for tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate is Cc1c(N2CCOCC2)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-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
The InChIKey is KYOWNCAILLBKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClFN3O4/c1-18-27(23-15-20(31)6-9-25(23)35-28(18)36-11-13-39-14-12-36)29(38)34-17-19(5-10-26(37)40-30(2,3)4)22-16-21(33)7-8-24(22)32/h6-9,15-16,19H,5,10-14,17H2,1-4H3,(H,34,38).
What are the key properties of tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate?
tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate has a molecular weight of 634.97 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate is sourced from PubChem (CID 142451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).