cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone

C29H27Cl2N3O2 — CID 66715352

IUPACcyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone
SMILESCN(C)CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-34(2)12-11-17-3-8-21(9-4-17)33-27-22-13-19(20-14-24(30)29(36)25(31)15-20)7-10-26(22)32-16-23(27)28(35)18-5-6-18/h3-4,7-10,13-16,18,36H,5-6,11-12H2,1-2H3,(H,32,33)
InChIKeyXJSOWWAKKWSKJG-UHFFFAOYSA-N
MW520.46 g/mol
LogP7.35
Rot. Bonds8

About cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone (PubChem CID 66715352) has the molecular formula C29H27Cl2N3O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone
PubChem CID66715352
Molecular FormulaC29H27Cl2N3O2
Molecular Weight520.46 g/mol
Exact Mass519.15
IUPAC Namecyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone
SMILESCN(C)CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C29H27Cl2N3O2/c1-34(2)12-11-17-3-8-21(9-4-17)33-27-22-13-19(20-14-24(30)29(36)25(31)15-20)7-10-26(22)32-16-23(27)28(35)18-5-6-18/h3-4,7-10,13-16,18,36H,5-6,11-12H2,1-2H3,(H,32,33)
InChIKeyXJSOWWAKKWSKJG-UHFFFAOYSA-N
XLogP7.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone (CID 66715352) is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone is CN(C)CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1.
What is the InChIKey of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone?
The InChIKey is XJSOWWAKKWSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2/c1-34(2)12-11-17-3-8-21(9-4-17)33-27-22-13-19(20-14-24(30)29(36)25(31)15-20)7-10-26(22)32-16-23(27)28(35)18-5-6-18/h3-4,7-10,13-16,18,36H,5-6,11-12H2,1-2H3,(H,32,33).
What are the key properties of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone?
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone has a molecular weight of 520.46 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]methanone is sourced from PubChem (CID 66715352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).