7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline

C29H30ClN3O — CID 24953027

IUPAC7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccncc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O/c1-19-13-20(2)15-22(14-19)26-18-33-28-17-27(30)24(21-6-10-31-11-7-21)16-25(28)29(26)34-12-8-23-5-3-4-9-32-23/h6-7,10-11,13-18,23,32H,3-5,8-9,12H2,1-2H3/t23-/m1/s1
InChIKeyKXIDRPHEXRTZHO-HSZRJFAPSA-N
MW472.03 g/mol
LogP7.15
Rot. Bonds6

About 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline

7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline (PubChem CID 24953027) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline
PubChem CID24953027
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccncc4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O/c1-19-13-20(2)15-22(14-19)26-18-33-28-17-27(30)24(21-6-10-31-11-7-21)16-25(28)29(26)34-12-8-23-5-3-4-9-32-23/h6-7,10-11,13-18,23,32H,3-5,8-9,12H2,1-2H3/t23-/m1/s1
InChIKeyKXIDRPHEXRTZHO-HSZRJFAPSA-N
XLogP7.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline (CID 24953027) is 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccncc4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline?
The InChIKey is KXIDRPHEXRTZHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30ClN3O/c1-19-13-20(2)15-22(14-19)26-18-33-28-17-27(30)24(21-6-10-31-11-7-21)16-25(28)29(26)34-12-8-23-5-3-4-9-32-23/h6-7,10-11,13-18,23,32H,3-5,8-9,12H2,1-2H3/t23-/m1/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline?
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline has a molecular weight of 472.03 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-6-pyridin-4-ylquinoline is sourced from PubChem (CID 24953027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).