7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline

C30H32ClN3O2 — CID 52936723

IUPAC7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCOc1ccc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cc(C)cc(C)c4)cnc3cc2Cl)cn1
InChIInChI=1S/C30H32ClN3O2/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(31)24(21-7-8-29(35-3)34-17-21)15-25(28)30(26)36-11-9-23-6-4-5-10-32-23/h7-8,12-18,23,32H,4-6,9-11H2,1-3H3/t23-/m1/s1
InChIKeyDJYFUVCIZAKTJT-HSZRJFAPSA-N
MW502.06 g/mol
LogP7.15
Rot. Bonds7

About 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline

7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (PubChem CID 52936723) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
PubChem CID52936723
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
SMILESCOc1ccc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cc(C)cc(C)c4)cnc3cc2Cl)cn1
InChIInChI=1S/C30H32ClN3O2/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(31)24(21-7-8-29(35-3)34-17-21)15-25(28)30(26)36-11-9-23-6-4-5-10-32-23/h7-8,12-18,23,32H,4-6,9-11H2,1-3H3/t23-/m1/s1
InChIKeyDJYFUVCIZAKTJT-HSZRJFAPSA-N
XLogP7.15
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline (CID 52936723) is 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is COc1ccc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cc(C)cc(C)c4)cnc3cc2Cl)cn1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
The InChIKey is DJYFUVCIZAKTJT-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(31)24(21-7-8-29(35-3)34-17-21)15-25(28)30(26)36-11-9-23-6-4-5-10-32-23/h7-8,12-18,23,32H,4-6,9-11H2,1-3H3/t23-/m1/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline?
7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline has a molecular weight of 502.06 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-dimethylphenyl)-6-(6-methoxy-3-pyridinyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline is sourced from PubChem (CID 52936723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).