4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde

C29H25Cl2N3O2 — CID 123263282

IUPAC4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
SMILESCC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(C=O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C29H25Cl2N3O2/c1-29(2,32)19-6-8-20(9-7-19)34-27-21-11-17(18-12-24(30)23(15-35)25(31)13-18)5-10-26(21)33-14-22(27)28(36)16-3-4-16/h5-16H,3-4,32H2,1-2H3,(H,33,34)
InChIKeyXBCNZYWZQOFBAR-UHFFFAOYSA-N
MW518.44 g/mol
LogP7.55
Rot. Bonds7

About 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde

4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde (PubChem CID 123263282) has the molecular formula C29H25Cl2N3O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde.

Molecular Properties

Compound Name4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
PubChem CID123263282
Molecular FormulaC29H25Cl2N3O2
Molecular Weight518.44 g/mol
Exact Mass517.13
IUPAC Name4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
SMILESCC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(C=O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C29H25Cl2N3O2/c1-29(2,32)19-6-8-20(9-7-19)34-27-21-11-17(18-12-24(30)23(15-35)25(31)13-18)5-10-26(21)33-14-22(27)28(36)16-3-4-16/h5-16H,3-4,32H2,1-2H3,(H,33,34)
InChIKeyXBCNZYWZQOFBAR-UHFFFAOYSA-N
XLogP7.55
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde with MolForge

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Related Compounds

[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
2-[4-[[6-bromo-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]phenyl]propan-2-ylcarbamic acid
CID 66715486
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
3-chloro-5-[3-(cyclopropanecarbonyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]-2-hydroxybenzaldehyde
CID 118671351
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
CID 87121152
[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone
CID 118671277
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde?
The IUPAC name of 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde (CID 123263282) is 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde.
What is the SMILES notation for 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde?
The canonical SMILES for 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde is CC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(C=O)c(Cl)c4)cc23)cc1.
What is the InChIKey of 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde?
The InChIKey is XBCNZYWZQOFBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O2/c1-29(2,32)19-6-8-20(9-7-19)34-27-21-11-17(18-12-24(30)23(15-35)25(31)13-18)5-10-26(21)33-14-22(27)28(36)16-3-4-16/h5-16H,3-4,32H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde?
4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde has a molecular weight of 518.44 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde is sourced from PubChem (CID 123263282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).