4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C21H28N4O3 — CID 75111362

About 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 75111362) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 75111362
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: CN1CCN(C2C3OCC(O3)C(NCc3cnc4ccccc4c3)C2O)CC1
• InChI: InChI=1S/C21H28N4O3/c1-24-6-8-25(9-7-24)19-20(26)18(17-13-27-21(19)28-17)23-12-14-10-15-4-2-3-5-16(15)22-11-14/h2-5,10-11,17-21,23,26H,6-9,12-13H2,1H3
• InChIKey: QQEIZCXKPWBDFH-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 70.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 75111362) is 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN1CCN(C2C3OCC(O3)C(NCc3cnc4ccccc4c3)C2O)CC1.

What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The InChIKey is QQEIZCXKPWBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24-6-8-25(9-7-24)19-20(26)18(17-13-27-21(19)28-17)23-12-14-10-15-4-2-3-5-16(15)22-11-14/h2-5,10-11,17-21,23,26H,6-9,12-13H2,1H3.

What are the key properties of 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?

4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 384.48 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 75111362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).