1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol

C28H35ClN2O3 — CID 22470824

About 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol

1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol (PubChem CID 22470824) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 22470824
• Molecular Formula: C28H35ClN2O3
• Molecular Weight: 483.05 g/mol
• Exact Mass: 482.23
• IUPAC Name: 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCCc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C28H35ClN2O3/c1-34-22-9-10-25-23(18-22)27(24(29)19-30-25)26(33)11-12-28(20-32)13-16-31(17-14-28)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,26,32-33H,5,8,11-17,20H2,1H3
• InChIKey: AIEIMPBTBRGODZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.05
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol?

The IUPAC name of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol (CID 22470824) is 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol.

What is the SMILES notation for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol?

The canonical SMILES for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CCN(CCCc4ccccc4)CC3)c2c1.

What is the InChIKey of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol?

The InChIKey is AIEIMPBTBRGODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-34-22-9-10-25-23(18-22)27(24(29)19-30-25)26(33)11-12-28(20-32)13-16-31(17-14-28)15-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,26,32-33H,5,8,11-17,20H2,1H3.

What are the key properties of 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol?

1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol has a molecular weight of 483.05 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 22470824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).