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

C28H27Cl2N5O2 — CID 87121052

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

2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde (PubChem CID 87121052) has the molecular formula C28H27Cl2N5O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
• PubChem CID: 87121052
• Molecular Formula: C28H27Cl2N5O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
• SMILES: CN(C)C1CCN(c2ccc(Nc3c(CC=O)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1
• InChI: InChI=1S/C28H27Cl2N5O2/c1-34(2)21-7-9-35(16-21)26-6-4-20(15-32-26)33-27-18(8-10-36)14-31-25-5-3-17(11-22(25)27)19-12-23(29)28(37)24(30)13-19/h3-6,10-15,21,37H,7-9,16H2,1-2H3,(H,31,33)
• InChIKey: SPXKSSDPFAPCAN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde?

The IUPAC name of 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde (CID 87121052) is 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde?

The canonical SMILES for 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde is CN(C)C1CCN(c2ccc(Nc3c(CC=O)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1.

What is the InChIKey of 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde?

The InChIKey is SPXKSSDPFAPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O2/c1-34(2)21-7-9-35(16-21)26-6-4-20(15-32-26)33-27-18(8-10-36)14-31-25-5-3-17(11-22(25)27)19-12-23(29)28(37)24(30)13-19/h3-6,10-15,21,37H,7-9,16H2,1-2H3,(H,31,33).

What are the key properties of 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde?

2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde has a molecular weight of 536.46 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde is sourced from PubChem (CID 87121052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).