1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride

C28H30Cl5N5O2 — CID 86692972

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride (PubChem CID 86692972) has the molecular formula C28H30Cl5N5O2 and a molecular weight of 645.85 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride.

Molecular Properties

• Compound Name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
• PubChem CID: 86692972
• Molecular Formula: C28H30Cl5N5O2
• Molecular Weight: 645.85 g/mol
• Exact Mass: 643.08
• IUPAC Name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
• SMILES: CNC1CCCN(c2ccc(Nc3c(C(C)=O)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1.Cl.Cl.Cl
• InChI: InChI=1S/C28H27Cl2N5O2.3ClH/c1-16(36)22-14-32-25-7-5-17(18-11-23(29)28(37)24(30)12-18)10-21(25)27(22)34-19-6-8-26(33-13-19)35-9-3-4-20(15-35)31-2;;;/h5-8,10-14,20,31,37H,3-4,9,15H2,1-2H3,(H,32,34);3*1H
• InChIKey: QEFZJIIAVNJJOQ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride?

The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride (CID 86692972) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride.

What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride?

The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride is CNC1CCCN(c2ccc(Nc3c(C(C)=O)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1.Cl.Cl.Cl.

What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride?

The InChIKey is QEFZJIIAVNJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2.3ClH/c1-16(36)22-14-32-25-7-5-17(18-11-23(29)28(37)24(30)12-18)10-21(25)27(22)34-19-6-8-26(33-13-19)35-9-3-4-20(15-35)31-2;;;/h5-8,10-14,20,31,37H,3-4,9,15H2,1-2H3,(H,32,34);3*1H.

What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride?

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride has a molecular weight of 645.85 g/mol, XLogP of 7.71, 6 rotatable bonds, 3 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-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride is sourced from PubChem (CID 86692972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).