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

C29H30ClN3O — CID 24953384

IUPAC7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccnc4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(30)24(21-6-5-9-31-17-21)15-25(28)29(26)34-11-8-23-7-3-4-10-32-23/h5-6,9,12-18,23,32H,3-4,7-8,10-11H2,1-2H3/t23-/m0/s1
InChIKeyRTMVSNWOSRCPQS-QHCPKHFHSA-N
MW472.03 g/mol
LogP7.15
Rot. Bonds6

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

7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline (PubChem CID 24953384) 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-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline.

Molecular Properties

Compound Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline
PubChem CID24953384
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccnc4)cc3c2OCC[C@@H]2CCCCN2)c1
InChIInChI=1S/C29H30ClN3O/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(30)24(21-6-5-9-31-17-21)15-25(28)29(26)34-11-8-23-7-3-4-10-32-23/h5-6,9,12-18,23,32H,3-4,7-8,10-11H2,1-2H3/t23-/m0/s1
InChIKeyRTMVSNWOSRCPQS-QHCPKHFHSA-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-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline?
The IUPAC name of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline (CID 24953384) is 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline.
What is the SMILES notation for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline?
The canonical SMILES for 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccnc4)cc3c2OCC[C@@H]2CCCCN2)c1.
What is the InChIKey of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline?
The InChIKey is RTMVSNWOSRCPQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30ClN3O/c1-19-12-20(2)14-22(13-19)26-18-33-28-16-27(30)24(21-6-5-9-31-17-21)15-25(28)29(26)34-11-8-23-7-3-4-10-32-23/h5-6,9,12-18,23,32H,3-4,7-8,10-11H2,1-2H3/t23-/m0/s1.
What are the key properties of 7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline?
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-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-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline is sourced from PubChem (CID 24953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).