7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

C26H26ClN3O3 — CID 2221476

IUPAC7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCCOc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(Cl)c1OCC
InChIInChI=1S/C26H26ClN3O3/c1-4-32-21-15-18(14-20(27)26(21)33-5-2)23(30-22-13-16(3)10-12-28-22)19-9-8-17-7-6-11-29-24(17)25(19)31/h6-15,23,31H,4-5H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyQLIQUSKEWKIJDK-HSZRJFAPSA-N
MW463.97 g/mol
LogP6.30
Rot. Bonds8

About 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 2221476) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID2221476
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCCOc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(Cl)c1OCC
InChIInChI=1S/C26H26ClN3O3/c1-4-32-21-15-18(14-20(27)26(21)33-5-2)23(30-22-13-16(3)10-12-28-22)19-9-8-17-7-6-11-29-24(17)25(19)31/h6-15,23,31H,4-5H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyQLIQUSKEWKIJDK-HSZRJFAPSA-N
XLogP6.30
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 2221476) is 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is CCOc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(Cl)c1OCC.
What is the InChIKey of 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is QLIQUSKEWKIJDK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-4-32-21-15-18(14-20(27)26(21)33-5-2)23(30-22-13-16(3)10-12-28-22)19-9-8-17-7-6-11-29-24(17)25(19)31/h6-15,23,31H,4-5H2,1-3H3,(H,28,30)/t23-/m1/s1.
What are the key properties of 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 463.97 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(3-chloro-4,5-diethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 2221476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).