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

C17H28N4O3 — CID 74577275

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

4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577275) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 74577275
• Molecular Formula: C17H28N4O3
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.22
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: CN1CCN(C2C3OCC(O3)C(NCc3cccn3C)C2O)CC1
• InChI: InChI=1S/C17H28N4O3/c1-19-6-8-21(9-7-19)15-16(22)14(13-11-23-17(15)24-13)18-10-12-4-3-5-20(12)2/h3-5,13-18,22H,6-11H2,1-2H3
• InChIKey: UVNLNOCNJYUFFM-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 62.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	-0.78
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-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577275) is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

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

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN1CCN(C2C3OCC(O3)C(NCc3cccn3C)C2O)CC1.

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

The InChIKey is UVNLNOCNJYUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-19-6-8-21(9-7-19)15-16(22)14(13-11-23-17(15)24-13)18-10-12-4-3-5-20(12)2/h3-5,13-18,22H,6-11H2,1-2H3.

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

4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 336.44 g/mol, XLogP of -0.78, 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-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).