tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate

C23H26N4O6 — CID 149091574

IUPACtert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
SMILESCOc1cc2ncc([N+](=O)[O-])c(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C23H26N4O6/c1-23(2,3)33-22(28)25-12-14-6-8-15(9-7-14)26-21-16-10-19(31-4)20(32-5)11-17(16)24-13-18(21)27(29)30/h6-11,13H,12H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyQSMFPWRTJUZIOP-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate (PubChem CID 149091574) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
PubChem CID149091574
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Nametert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
SMILESCOc1cc2ncc([N+](=O)[O-])c(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)c2cc1OC
InChIInChI=1S/C23H26N4O6/c1-23(2,3)33-22(28)25-12-14-6-8-15(9-7-14)26-21-16-10-19(31-4)20(32-5)11-17(16)24-13-18(21)27(29)30/h6-11,13H,12H2,1-5H3,(H,24,26)(H,25,28)
InChIKeyQSMFPWRTJUZIOP-UHFFFAOYSA-N
XLogP4.93
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524836
tert-butyl N-[[4-(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)phenyl]methyl]carbamate
CID 139504793
7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
CID 155514346
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
tert-butyl N-[[(3-nitro-1,5-naphthyridin-4-yl)amino]methyl]carbamate
CID 58970688
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
7-(2-chloroethoxy)-N-(2-chlorophenyl)-6-methoxy-3-nitroquinolin-4-amine
CID 175295327
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate (CID 149091574) is tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate is COc1cc2ncc([N+](=O)[O-])c(Nc3ccc(CNC(=O)OC(C)(C)C)cc3)c2cc1OC.
What is the InChIKey of tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate?
The InChIKey is QSMFPWRTJUZIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-23(2,3)33-22(28)25-12-14-6-8-15(9-7-14)26-21-16-10-19(31-4)20(32-5)11-17(16)24-13-18(21)27(29)30/h6-11,13H,12H2,1-5H3,(H,24,26)(H,25,28).
What are the key properties of tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate has a molecular weight of 454.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 149091574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).