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

C17H28N4O3 — CID 74577275

IUPAC4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN(C2C3OCC(O3)C(NCc3cccn3C)C2O)CC1
InChIInChI=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
InChIKeyUVNLNOCNJYUFFM-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.78
Rot. Bonds4

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 Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577275
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN(C2C3OCC(O3)C(NCc3cccn3C)C2O)CC1
InChIInChI=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
InChIKeyUVNLNOCNJYUFFM-UHFFFAOYSA-N
XLogP-0.78
TPSA62.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).