4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide

C27H22ClN3O4 — CID 66715104

IUPAC4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C27H22ClN3O4/c1-35-23-12-17(11-21(28)26(23)33)16-6-9-22-19(10-16)24(20(13-30-22)25(32)14-2-3-14)31-18-7-4-15(5-8-18)27(29)34/h4-14,33H,2-3H2,1H3,(H2,29,34)(H,30,31)
InChIKeyIOSFHNPPCPJQLY-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.70
Rot. Bonds7

About 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide

4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide (PubChem CID 66715104) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide
PubChem CID66715104
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C27H22ClN3O4/c1-35-23-12-17(11-21(28)26(23)33)16-6-9-22-19(10-16)24(20(13-30-22)25(32)14-2-3-14)31-18-7-4-15(5-8-18)27(29)34/h4-14,33H,2-3H2,1H3,(H2,29,34)(H,30,31)
InChIKeyIOSFHNPPCPJQLY-UHFFFAOYSA-N
XLogP5.70
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide?
The IUPAC name of 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide (CID 66715104) is 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide is COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O.
What is the InChIKey of 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide?
The InChIKey is IOSFHNPPCPJQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-35-23-12-17(11-21(28)26(23)33)16-6-9-22-19(10-16)24(20(13-30-22)25(32)14-2-3-14)31-18-7-4-15(5-8-18)27(29)34/h4-14,33H,2-3H2,1H3,(H2,29,34)(H,30,31).
What are the key properties of 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide?
4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide has a molecular weight of 487.94 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 66715104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).