4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene

C10H16N4 — CID 123702320

IUPAC4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=NC(CN2CCNCC2)=CC2CN12
InChIInChI=1S/C10H16N4/c1-3-13(4-2-11-1)6-9-5-10-7-14(10)8-12-9/h5,8,10-11H,1-4,6-7H2
InChIKeyWWWMKBMJAFFZHZ-UHFFFAOYSA-N
MW192.27 g/mol
LogP-0.50
Rot. Bonds2

About 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene

4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 123702320) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene
PubChem CID123702320
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=NC(CN2CCNCC2)=CC2CN12
InChIInChI=1S/C10H16N4/c1-3-13(4-2-11-1)6-9-5-10-7-14(10)8-12-9/h5,8,10-11H,1-4,6-7H2
InChIKeyWWWMKBMJAFFZHZ-UHFFFAOYSA-N
XLogP-0.50
TPSA30.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(4-methyl-1,4-dihydropyrimidin-6-yl)methyl]piperidin-4-amine
CID 144950487

Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene (CID 123702320) is 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene is C1=NC(CN2CCNCC2)=CC2CN12.
What is the InChIKey of 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is WWWMKBMJAFFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-3-13(4-2-11-1)6-9-5-10-7-14(10)8-12-9/h5,8,10-11H,1-4,6-7H2.
What are the key properties of 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene?
4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 192.27 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-1-ylmethyl)-1,3-diazabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 123702320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).