methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate

C26H28ClN3O6 — CID 71077755

IUPACmethyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2nc1OC
InChIInChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)29-19-8-6-15(7-9-19)10-21(31)28-14-17-12-18(27)11-16-13-20(24(32)35-5)23(34-4)30-22(16)17/h6-9,11-13H,10,14H2,1-5H3,(H,28,31)(H,29,33)
InChIKeyAEPIYMDKOHYRSN-UHFFFAOYSA-N
MW513.98 g/mol
LogP4.89
Rot. Bonds7

About methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate

methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate (PubChem CID 71077755) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate
PubChem CID71077755
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Namemethyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2nc1OC
InChIInChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)29-19-8-6-15(7-9-19)10-21(31)28-14-17-12-18(27)11-16-13-20(24(32)35-5)23(34-4)30-22(16)17/h6-9,11-13H,10,14H2,1-5H3,(H,28,31)(H,29,33)
InChIKeyAEPIYMDKOHYRSN-UHFFFAOYSA-N
XLogP4.89
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate with MolForge

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Related Compounds

3-[(6-chloro-2-methoxy-3-methoxycarbonylquinolin-8-yl)methylamino]-3-oxopropanoic acid
CID 71077327
methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077502
methyl 6-chloro-8-[[(3-chlorobenzoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077746
methyl 6-chloro-2-methoxy-8-[(pyridin-3-ylcarbamoylamino)methyl]quinoline-3-carboxylate
CID 71077473
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78865056
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646726
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
tert-butyl N-[4-[2-[2-(3-methoxyphenoxy)ethylamino]-2-oxoethyl]phenyl]carbamate
CID 46423513
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-[2-(2-methoxyanilino)-2-oxoethyl]phenyl]carbamate
CID 46556125

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate (CID 71077755) is methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2nc1OC.
What is the InChIKey of methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate?
The InChIKey is AEPIYMDKOHYRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-26(2,3)36-25(33)29-19-8-6-15(7-9-19)10-21(31)28-14-17-12-18(27)11-16-13-20(24(32)35-5)23(34-4)30-22(16)17/h6-9,11-13H,10,14H2,1-5H3,(H,28,31)(H,29,33).
What are the key properties of methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate?
methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate has a molecular weight of 513.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 71077755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).