2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

C31H28N4O4 — CID 91266756

IUPAC2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc2ccc(Oc3ccc(Nc4ncccc4C(=O)NCc4ccc(C)cc4)cc3)nc2cc1OC
InChIInChI=1S/C31H28N4O4/c1-20-6-8-21(9-7-20)19-33-31(36)25-5-4-16-32-30(25)34-23-11-13-24(14-12-23)39-29-15-10-22-17-27(37-2)28(38-3)18-26(22)35-29/h4-18H,19H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyLYTUWHXTRAWFTQ-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.42
Rot. Bonds9

About 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 91266756) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID91266756
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc2ccc(Oc3ccc(Nc4ncccc4C(=O)NCc4ccc(C)cc4)cc3)nc2cc1OC
InChIInChI=1S/C31H28N4O4/c1-20-6-8-21(9-7-20)19-33-31(36)25-5-4-16-32-30(25)34-23-11-13-24(14-12-23)39-29-15-10-22-17-27(37-2)28(38-3)18-26(22)35-29/h4-18H,19H2,1-3H3,(H,32,34)(H,33,36)
InChIKeyLYTUWHXTRAWFTQ-UHFFFAOYSA-N
XLogP6.42
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (CID 91266756) is 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is COc1cc2ccc(Oc3ccc(Nc4ncccc4C(=O)NCc4ccc(C)cc4)cc3)nc2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is LYTUWHXTRAWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-20-6-8-21(9-7-20)19-33-31(36)25-5-4-16-32-30(25)34-23-11-13-24(14-12-23)39-29-15-10-22-17-27(37-2)28(38-3)18-26(22)35-29/h4-18H,19H2,1-3H3,(H,32,34)(H,33,36).
What are the key properties of 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 91266756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).