4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide

C36H31N5O4 — CID 135843504

IUPAC4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide
SMILESCOc1ccc(CONc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cc(C)nc3ccccc23)cc2cc(C)ccc12
InChIInChI=1S/C36H31N5O4/c1-22-13-15-27-25(17-22)20-29(36(43)38-31-18-23(2)37-30-12-8-7-11-28(30)31)35(42)34(27)40-39-32-19-24(14-16-33(32)44-3)21-45-41-26-9-5-4-6-10-26/h4-20,41-42H,21H2,1-3H3,(H,37,38,43)/b40-39+
InChIKeyKPVODIJOLDCRSY-XQQUEIPISA-N
MW597.68 g/mol
LogP8.93
Rot. Bonds9

About 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide

4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide (PubChem CID 135843504) has the molecular formula C36H31N5O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide
PubChem CID135843504
Molecular FormulaC36H31N5O4
Molecular Weight597.68 g/mol
Exact Mass597.24
IUPAC Name4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide
SMILESCOc1ccc(CONc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cc(C)nc3ccccc23)cc2cc(C)ccc12
InChIInChI=1S/C36H31N5O4/c1-22-13-15-27-25(17-22)20-29(36(43)38-31-18-23(2)37-30-12-8-7-11-28(30)31)35(42)34(27)40-39-32-19-24(14-16-33(32)44-3)21-45-41-26-9-5-4-6-10-26/h4-20,41-42H,21H2,1-3H3,(H,37,38,43)/b40-39+
InChIKeyKPVODIJOLDCRSY-XQQUEIPISA-N
XLogP8.93
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide
CID 135843532
N-(4-acetamido-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 137119809
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(2-phenylethyl)naphthalene-2,7-dicarboxamide
CID 135843479
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188
3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-2-N-naphthalen-1-yl-7-N-(pyridin-3-ylmethyl)naphthalene-2,7-dicarboxamide
CID 135843478
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
3-hydroxy-N-[3-[3-[[3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenoxy]phenyl]-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 163998747
N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-7-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 135843549
N-[2,5-diethyl-4-[[3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 177438647
2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
CID 135730728
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
CID 3018846

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide?
The IUPAC name of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide (CID 135843504) is 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide is COc1ccc(CONc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cc(C)nc3ccccc23)cc2cc(C)ccc12.
What is the InChIKey of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide?
The InChIKey is KPVODIJOLDCRSY-XQQUEIPISA-N. The full InChI is InChI=1S/C36H31N5O4/c1-22-13-15-27-25(17-22)20-29(36(43)38-31-18-23(2)37-30-12-8-7-11-28(30)31)35(42)34(27)40-39-32-19-24(14-16-33(32)44-3)21-45-41-26-9-5-4-6-10-26/h4-20,41-42H,21H2,1-3H3,(H,37,38,43)/b40-39+.
What are the key properties of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide?
4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide has a molecular weight of 597.68 g/mol, XLogP of 8.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-7-methyl-N-(2-methylquinolin-4-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 135843504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).