[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate

C26H21N3O5 — CID 58739036

IUPAC[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OC(C#N)c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H21N3O5/c1-31-23-14-20-21(15-24(23)32-2)28-13-12-22(20)33-19-10-8-18(9-11-19)29-26(30)34-25(16-27)17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H,29,30)
InChIKeyNKWLLZDXRPLOFU-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.86
Rot. Bonds7

About [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate

[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate (PubChem CID 58739036) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate.

Molecular Properties

Compound Name[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate
PubChem CID58739036
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)OC(C#N)c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H21N3O5/c1-31-23-14-20-21(15-24(23)32-2)28-13-12-22(20)33-19-10-8-18(9-11-19)29-26(30)34-25(16-27)17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H,29,30)
InChIKeyNKWLLZDXRPLOFU-UHFFFAOYSA-N
XLogP5.86
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-dimethylphenyl]carbamate
CID 58739041
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 10050530
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-phenylpyridine-3-carboxamide
CID 24966402
1-cyano-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(2-fluorophenyl)guanidine
CID 22132686
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate?
The IUPAC name of [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate (CID 58739036) is [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate.
What is the SMILES notation for [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate?
The canonical SMILES for [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate is COc1cc2nccc(Oc3ccc(NC(=O)OC(C#N)c4ccccc4)cc3)c2cc1OC.
What is the InChIKey of [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate?
The InChIKey is NKWLLZDXRPLOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-31-23-14-20-21(15-24(23)32-2)28-13-12-22(20)33-19-10-8-18(9-11-19)29-26(30)34-25(16-27)17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H,29,30).
What are the key properties of [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate?
[cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate has a molecular weight of 455.47 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methyl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamate is sourced from PubChem (CID 58739036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).