1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone

C29H28Cl2N4O — CID 118671366

IUPAC1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(N)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C29H28Cl2N4O/c1-18(36)24-17-33-27-8-7-20(21-15-25(30)28(32)26(31)16-21)14-23(27)29(24)34-22-6-4-5-19(13-22)9-12-35-10-2-3-11-35/h4-8,13-17H,2-3,9-12,32H2,1H3,(H,33,34)
InChIKeyPQBOQAOVMVNKMO-UHFFFAOYSA-N
MW519.48 g/mol
LogP7.38
Rot. Bonds7

About 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone

1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone (PubChem CID 118671366) has the molecular formula C29H28Cl2N4O and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
PubChem CID118671366
Molecular FormulaC29H28Cl2N4O
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(N)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C29H28Cl2N4O/c1-18(36)24-17-33-27-8-7-20(21-15-25(30)28(32)26(31)16-21)14-23(27)29(24)34-22-6-4-5-19(13-22)9-12-35-10-2-3-11-35/h4-8,13-17H,2-3,9-12,32H2,1H3,(H,33,34)
InChIKeyPQBOQAOVMVNKMO-UHFFFAOYSA-N
XLogP7.38
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone (CID 118671366) is 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(N)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1.
What is the InChIKey of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
The InChIKey is PQBOQAOVMVNKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O/c1-18(36)24-17-33-27-8-7-20(21-15-25(30)28(32)26(31)16-21)14-23(27)29(24)34-22-6-4-5-19(13-22)9-12-35-10-2-3-11-35/h4-8,13-17H,2-3,9-12,32H2,1H3,(H,33,34).
What are the key properties of 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone?
1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone has a molecular weight of 519.48 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone is sourced from PubChem (CID 118671366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).