5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one

C29H30ClN3O2 — CID 52936721

IUPAC5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(=O)[nH]c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O2/c1-18-11-19(2)13-21(12-18)25-17-32-27-15-26(30)23(20-6-7-28(34)33-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-31-22/h6-7,11-17,22,31H,3-5,8-10H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyWILGRAFEWBXING-JOCHJYFZSA-N
MW488.03 g/mol
LogP6.44
Rot. Bonds6

About 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one

5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one (PubChem CID 52936721) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one
PubChem CID52936721
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(=O)[nH]c4)cc3c2OCC[C@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O2/c1-18-11-19(2)13-21(12-18)25-17-32-27-15-26(30)23(20-6-7-28(34)33-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-31-22/h6-7,11-17,22,31H,3-5,8-10H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyWILGRAFEWBXING-JOCHJYFZSA-N
XLogP6.44
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one (CID 52936721) is 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccc(=O)[nH]c4)cc3c2OCC[C@H]2CCCCN2)c1.
What is the InChIKey of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one?
The InChIKey is WILGRAFEWBXING-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-18-11-19(2)13-21(12-18)25-17-32-27-15-26(30)23(20-6-7-28(34)33-16-20)14-24(27)29(25)35-10-8-22-5-3-4-9-31-22/h6-7,11-17,22,31H,3-5,8-10H2,1-2H3,(H,33,34)/t22-/m1/s1.
What are the key properties of 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one?
5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 52936721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).