1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone

C26H24Cl2N4O3 — CID 66715945

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(OCCN(C)C)nc1
InChIInChI=1S/C26H24Cl2N4O3/c1-15(33)20-14-29-23-6-4-16(17-11-21(27)26(34)22(28)12-17)10-19(23)25(20)31-18-5-7-24(30-13-18)35-9-8-32(2)3/h4-7,10-14,34H,8-9H2,1-3H3,(H,29,31)
InChIKeySOYXDLYIHNATKY-UHFFFAOYSA-N
MW511.41 g/mol
LogP6.20
Rot. Bonds8

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone (PubChem CID 66715945) has the molecular formula C26H24Cl2N4O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
PubChem CID66715945
Molecular FormulaC26H24Cl2N4O3
Molecular Weight511.41 g/mol
Exact Mass510.12
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(OCCN(C)C)nc1
InChIInChI=1S/C26H24Cl2N4O3/c1-15(33)20-14-29-23-6-4-16(17-11-21(27)26(34)22(28)12-17)10-19(23)25(20)31-18-5-7-24(30-13-18)35-9-8-32(2)3/h4-7,10-14,34H,8-9H2,1-3H3,(H,29,31)
InChIKeySOYXDLYIHNATKY-UHFFFAOYSA-N
XLogP6.20
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone (CID 66715945) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(OCCN(C)C)nc1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone?
The InChIKey is SOYXDLYIHNATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-15(33)20-14-29-23-6-4-16(17-11-21(27)26(34)22(28)12-17)10-19(23)25(20)31-18-5-7-24(30-13-18)35-9-8-32(2)3/h4-7,10-14,34H,8-9H2,1-3H3,(H,29,31).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone has a molecular weight of 511.41 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66715945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).