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

C29H39N3O3 — CID 22468995

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

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol (PubChem CID 22468995) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
• PubChem CID: 22468995
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN)c(C(O)CCC3(CO)CCN(CCCc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C29H39N3O3/c1-35-24-9-10-26-25(18-24)28(23(19-30)20-31-26)27(34)11-12-29(21-33)13-16-32(17-14-29)15-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-10,18,20,27,33-34H,5,8,11-17,19,21,30H2,1H3
• InChIKey: FLKJFPYFPYRRLY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol (CID 22468995) is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol.

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

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

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

The InChIKey is FLKJFPYFPYRRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-35-24-9-10-26-25(18-24)28(23(19-30)20-31-26)27(34)11-12-29(21-33)13-16-32(17-14-29)15-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-10,18,20,27,33-34H,5,8,11-17,19,21,30H2,1H3.

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

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol has a molecular weight of 477.65 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 22468995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).