1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

C26H29Cl2N3O2 — CID 66716483

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C26H29Cl2N3O2/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30)
InChIKeyYFBRRBWSRJPOIT-UHFFFAOYSA-N
MW486.44 g/mol
LogP6.65
Rot. Bonds6

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (PubChem CID 66716483) has the molecular formula C26H29Cl2N3O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
PubChem CID66716483
Molecular FormulaC26H29Cl2N3O2
Molecular Weight486.44 g/mol
Exact Mass485.16
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1
InChIInChI=1S/C26H29Cl2N3O2/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30)
InChIKeyYFBRRBWSRJPOIT-UHFFFAOYSA-N
XLogP6.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone (CID 66716483) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
The InChIKey is YFBRRBWSRJPOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O2/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone has a molecular weight of 486.44 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).