1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone

C27H32ClN3O2 — CID 66715844

IUPAC1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCCN(CC)C1CCC(Nc2c(C(C)=O)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H32ClN3O2/c1-4-31(5-2)21-10-8-20(9-11-21)30-27-22-14-18(19-7-13-26(33)24(28)15-19)6-12-25(22)29-16-23(27)17(3)32/h6-7,12-16,20-21,33H,4-5,8-11H2,1-3H3,(H,29,30)
InChIKeyOSRDFHWWFIEYDB-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.53
Rot. Bonds7

About 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone

1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 66715844) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID66715844
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCCN(CC)C1CCC(Nc2c(C(C)=O)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1
InChIInChI=1S/C27H32ClN3O2/c1-4-31(5-2)21-10-8-20(9-11-21)30-27-22-14-18(19-7-13-26(33)24(28)15-19)6-12-25(22)29-16-23(27)17(3)32/h6-7,12-16,20-21,33H,4-5,8-11H2,1-3H3,(H,29,30)
InChIKeyOSRDFHWWFIEYDB-UHFFFAOYSA-N
XLogP6.53
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone (CID 66715844) is 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone is CCN(CC)C1CCC(Nc2c(C(C)=O)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is OSRDFHWWFIEYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-4-31(5-2)21-10-8-20(9-11-21)30-27-22-14-18(19-7-13-26(33)24(28)15-19)6-12-25(22)29-16-23(27)17(3)32/h6-7,12-16,20-21,33H,4-5,8-11H2,1-3H3,(H,29,30).
What are the key properties of 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 466.03 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-hydroxyphenyl)-4-[[4-(diethylamino)cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66715844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).