1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde

C26H28ClN3O3 — CID 87121168

IUPAC1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESCOc1cc(-c2ccc3ncc(C4(C=O)CC4)c(N(C)C4CCNCC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C26H28ClN3O3/c1-30(18-5-9-28-10-6-18)24-19-11-16(17-12-21(27)25(32)23(13-17)33-2)3-4-22(19)29-14-20(24)26(15-31)7-8-26/h3-4,11-15,18,28,32H,5-10H2,1-2H3
InChIKeyRWQFNVUHKFTPPD-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.69
Rot. Bonds6

About 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde

1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde (PubChem CID 87121168) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
PubChem CID87121168
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
SMILESCOc1cc(-c2ccc3ncc(C4(C=O)CC4)c(N(C)C4CCNCC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C26H28ClN3O3/c1-30(18-5-9-28-10-6-18)24-19-11-16(17-12-21(27)25(32)23(13-17)33-2)3-4-22(19)29-14-20(24)26(15-31)7-8-26/h3-4,11-15,18,28,32H,5-10H2,1-2H3
InChIKeyRWQFNVUHKFTPPD-UHFFFAOYSA-N
XLogP4.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde (CID 87121168) is 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde is COc1cc(-c2ccc3ncc(C4(C=O)CC4)c(N(C)C4CCNCC4)c3c2)cc(Cl)c1O.
What is the InChIKey of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
The InChIKey is RWQFNVUHKFTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-30(18-5-9-28-10-6-18)24-19-11-16(17-12-21(27)25(32)23(13-17)33-2)3-4-22(19)29-14-20(24)26(15-31)7-8-26/h3-4,11-15,18,28,32H,5-10H2,1-2H3.
What are the key properties of 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde?
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde has a molecular weight of 465.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[methyl(piperidin-4-yl)amino]quinolin-3-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 87121168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).