6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide

C33H25ClN4O4 — CID 155527247

IUPAC6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4cccc5ccccc45)cc3)c2cc1OC
InChIInChI=1S/C33H25ClN4O4/c1-40-30-16-24-27(17-31(30)41-2)35-15-14-29(24)42-22-12-10-21(11-13-22)37-33(39)25-19-36-32(34)18-28(25)38-26-9-5-7-20-6-3-4-8-23(20)26/h3-19H,1-2H3,(H,36,38)(H,37,39)
InChIKeyHUTWWXUYFSSSIW-UHFFFAOYSA-N
MW577.04 g/mol
LogP8.24
Rot. Bonds8

About 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide

6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide (PubChem CID 155527247) has the molecular formula C33H25ClN4O4 and a molecular weight of 577.04 g/mol. Its IUPAC name is 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide
PubChem CID155527247
Molecular FormulaC33H25ClN4O4
Molecular Weight577.04 g/mol
Exact Mass576.16
IUPAC Name6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4cccc5ccccc45)cc3)c2cc1OC
InChIInChI=1S/C33H25ClN4O4/c1-40-30-16-24-27(17-31(30)41-2)35-15-14-29(24)42-22-12-10-21(11-13-22)37-33(39)25-19-36-32(34)18-28(25)38-26-9-5-7-20-6-3-4-8-23(20)26/h3-19H,1-2H3,(H,36,38)(H,37,39)
InChIKeyHUTWWXUYFSSSIW-UHFFFAOYSA-N
XLogP8.24
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide (CID 155527247) is 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4cccc5ccccc45)cc3)c2cc1OC.
What is the InChIKey of 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide?
The InChIKey is HUTWWXUYFSSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4O4/c1-40-30-16-24-27(17-31(30)41-2)35-15-14-29(24)42-22-12-10-21(11-13-22)37-33(39)25-19-36-32(34)18-28(25)38-26-9-5-7-20-6-3-4-8-23(20)26/h3-19H,1-2H3,(H,36,38)(H,37,39).
What are the key properties of 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide?
6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide has a molecular weight of 577.04 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-(naphthalen-1-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 155527247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).