N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine

C17H26N6 — CID 46097512

IUPACN,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine
SMILESCCN(CC)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIInChI=1S/C17H26N6/c1-3-21(4-2)13-8-10-22(11-9-13)16-14-6-5-7-15(14)20-17-18-12-19-23(16)17/h12-13H,3-11H2,1-2H3
InChIKeyKWJKYFPHWQNWPD-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.92
Rot. Bonds4

About N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine

N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine (PubChem CID 46097512) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine
PubChem CID46097512
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC NameN,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine
SMILESCCN(CC)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIInChI=1S/C17H26N6/c1-3-21(4-2)13-8-10-22(11-9-13)16-14-6-5-7-15(14)20-17-18-12-19-23(16)17/h12-13H,3-11H2,1-2H3
InChIKeyKWJKYFPHWQNWPD-UHFFFAOYSA-N
XLogP1.92
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine?
The IUPAC name of N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine (CID 46097512) is N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine.
What is the SMILES notation for N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine?
The canonical SMILES for N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine is CCN(CC)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1.
What is the InChIKey of N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine?
The InChIKey is KWJKYFPHWQNWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-3-21(4-2)13-8-10-22(11-9-13)16-14-6-5-7-15(14)20-17-18-12-19-23(16)17/h12-13H,3-11H2,1-2H3.
What are the key properties of N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine?
N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine has a molecular weight of 314.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidin-4-amine is sourced from PubChem (CID 46097512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).