tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate

C26H31BrN4O4 — CID 140964048

IUPACtert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate
SMILESCCN(CC(=O)Nc1cnc2cc(Br)ccc2c1NCc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31BrN4O4/c1-6-31(25(33)35-26(2,3)4)16-23(32)30-22-15-28-21-13-18(27)9-12-20(21)24(22)29-14-17-7-10-19(34-5)11-8-17/h7-13,15H,6,14,16H2,1-5H3,(H,28,29)(H,30,32)
InChIKeyNHVBBCSWTMFGKS-UHFFFAOYSA-N
MW543.46 g/mol
LogP5.81
Rot. Bonds8

About tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate

tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate (PubChem CID 140964048) has the molecular formula C26H31BrN4O4 and a molecular weight of 543.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate
PubChem CID140964048
Molecular FormulaC26H31BrN4O4
Molecular Weight543.46 g/mol
Exact Mass542.15
IUPAC Nametert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate
SMILESCCN(CC(=O)Nc1cnc2cc(Br)ccc2c1NCc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31BrN4O4/c1-6-31(25(33)35-26(2,3)4)16-23(32)30-22-15-28-21-13-18(27)9-12-20(21)24(22)29-14-17-7-10-19(34-5)11-8-17/h7-13,15H,6,14,16H2,1-5H3,(H,28,29)(H,30,32)
InChIKeyNHVBBCSWTMFGKS-UHFFFAOYSA-N
XLogP5.81
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate with MolForge

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Related Compounds

tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
7-bromo-4-chloro-N-[(4-methoxyphenyl)methyl]quinoline-3-sulfonamide
CID 168991112
tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
CID 164926450
7-bromo-N-[(4-methoxyphenyl)methyl]-3-[3-(oxan-2-yloxy)prop-1-ynyl]quinolin-4-amine
CID 155679556
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
3-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridin-7-amine
CID 164934777
tert-butyl N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-ethylcarbamate
CID 164573575
methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate
CID 158202306
methyl 6-bromo-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 175275211
tert-butyl N-[(7-bromo-1-ethylimidazo[4,5-c]quinolin-2-yl)methyl]-N-ethylcarbamate;tert-butyl N-[(7-bromo-1-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-2-yl)methyl]-N-ethylcarbamate
CID 167596964
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate (CID 140964048) is tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate is CCN(CC(=O)Nc1cnc2cc(Br)ccc2c1NCc1ccc(OC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate?
The InChIKey is NHVBBCSWTMFGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O4/c1-6-31(25(33)35-26(2,3)4)16-23(32)30-22-15-28-21-13-18(27)9-12-20(21)24(22)29-14-17-7-10-19(34-5)11-8-17/h7-13,15H,6,14,16H2,1-5H3,(H,28,29)(H,30,32).
What are the key properties of tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate has a molecular weight of 543.46 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[7-bromo-4-[(4-methoxyphenyl)methylamino]quinolin-3-yl]amino]-2-oxoethyl]-N-ethylcarbamate is sourced from PubChem (CID 140964048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).