1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde

C26H21Cl2N3O2 — CID 87121239

IUPAC1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESNCc1ccc(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C26H21Cl2N3O2/c27-21-10-17(11-22(28)25(21)33)16-3-6-23-19(9-16)24(20(13-30-23)26(14-32)7-8-26)31-18-4-1-15(12-29)2-5-18/h1-6,9-11,13-14,33H,7-8,12,29H2,(H,30,31)
InChIKeyZRQPGJLTERNXDB-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.35
Rot. Bonds6

About 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde

1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde (PubChem CID 87121239) has the molecular formula C26H21Cl2N3O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde
PubChem CID87121239
Molecular FormulaC26H21Cl2N3O2
Molecular Weight478.38 g/mol
Exact Mass477.10
IUPAC Name1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESNCc1ccc(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C26H21Cl2N3O2/c27-21-10-17(11-22(28)25(21)33)16-3-6-23-19(9-16)24(20(13-30-23)26(14-32)7-8-26)31-18-4-1-15(12-29)2-5-18/h1-6,9-11,13-14,33H,7-8,12,29H2,(H,30,31)
InChIKeyZRQPGJLTERNXDB-UHFFFAOYSA-N
XLogP6.35
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121195
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 142767062
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde;hydrochloride
CID 142767061
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121168
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
CID 66715947
4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
CID 123263282
[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
CID 66715749
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde (CID 87121239) is 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde is NCc1ccc(Nc2c(C3(C=O)CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1.
What is the InChIKey of 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde?
The InChIKey is ZRQPGJLTERNXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2/c27-21-10-17(11-22(28)25(21)33)16-3-6-23-19(9-16)24(20(13-30-23)26(14-32)7-8-26)31-18-4-1-15(12-29)2-5-18/h1-6,9-11,13-14,33H,7-8,12,29H2,(H,30,31).
What are the key properties of 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde?
1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde has a molecular weight of 478.38 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)anilino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 87121239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).