6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine

C17H21N5 — CID 66741046

IUPAC6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
SMILESNc1nc2c(c(N3CC(N)C3)n1)CCCCc1ccccc1-2
InChIInChI=1S/C17H21N5/c18-12-9-22(10-12)16-14-8-4-2-6-11-5-1-3-7-13(11)15(14)20-17(19)21-16/h1,3,5,7,12H,2,4,6,8-10,18H2,(H2,19,20,21)
InChIKeyWCZZKEJNEKKDGD-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.75
Rot. Bonds1

About 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine

6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine (PubChem CID 66741046) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine.

Molecular Properties

Compound Name6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
PubChem CID66741046
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
SMILESNc1nc2c(c(N3CC(N)C3)n1)CCCCc1ccccc1-2
InChIInChI=1S/C17H21N5/c18-12-9-22(10-12)16-14-8-4-2-6-11-5-1-3-7-13(11)15(14)20-17(19)21-16/h1,3,5,7,12H,2,4,6,8-10,18H2,(H2,19,20,21)
InChIKeyWCZZKEJNEKKDGD-UHFFFAOYSA-N
XLogP1.75
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine?
The IUPAC name of 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine (CID 66741046) is 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine.
What is the SMILES notation for 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine?
The canonical SMILES for 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine is Nc1nc2c(c(N3CC(N)C3)n1)CCCCc1ccccc1-2.
What is the InChIKey of 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine?
The InChIKey is WCZZKEJNEKKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-12-9-22(10-12)16-14-8-4-2-6-11-5-1-3-7-13(11)15(14)20-17(19)21-16/h1,3,5,7,12H,2,4,6,8-10,18H2,(H2,19,20,21).
What are the key properties of 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine?
6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine has a molecular weight of 295.39 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminoazetidin-1-yl)-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine is sourced from PubChem (CID 66741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).