diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate

C20H27N3O6 — CID 146273914

IUPACdiethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate
SMILESCCOC(=O)N1C=Cc2cc(NC(=O)OC(C)(C)C)c(C)cc2N1C(=O)OCC
InChIInChI=1S/C20H27N3O6/c1-7-27-18(25)22-10-9-14-12-15(21-17(24)29-20(4,5)6)13(3)11-16(14)23(22)19(26)28-8-2/h9-12H,7-8H2,1-6H3,(H,21,24)
InChIKeyXAQWRYUJIRKIHK-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.66
Rot. Bonds3

About diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate

diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate (PubChem CID 146273914) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate
PubChem CID146273914
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namediethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate
SMILESCCOC(=O)N1C=Cc2cc(NC(=O)OC(C)(C)C)c(C)cc2N1C(=O)OCC
InChIInChI=1S/C20H27N3O6/c1-7-27-18(25)22-10-9-14-12-15(21-17(24)29-20(4,5)6)13(3)11-16(14)23(22)19(26)28-8-2/h9-12H,7-8H2,1-6H3,(H,21,24)
InChIKeyXAQWRYUJIRKIHK-UHFFFAOYSA-N
XLogP4.66
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)carbamate
CID 123217499
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
CID 155906666
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
tert-butyl N-[5-(4-aminobutan-2-yl)-2-methylphenyl]carbamate
CID 115113575
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205

Frequently Asked Questions

What is the IUPAC name of diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate?
The IUPAC name of diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate (CID 146273914) is diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate.
What is the SMILES notation for diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate?
The canonical SMILES for diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate is CCOC(=O)N1C=Cc2cc(NC(=O)OC(C)(C)C)c(C)cc2N1C(=O)OCC.
What is the InChIKey of diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate?
The InChIKey is XAQWRYUJIRKIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-7-27-18(25)22-10-9-14-12-15(21-17(24)29-20(4,5)6)13(3)11-16(14)23(22)19(26)28-8-2/h9-12H,7-8H2,1-6H3,(H,21,24).
What are the key properties of diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate?
diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cinnoline-1,2-dicarboxylate is sourced from PubChem (CID 146273914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).