3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene

C15H19ClN4 — CID 143245107

IUPAC3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene
SMILESCC1=CCC=C2CC(N3CCNCC3)=NC(Cl)=NC2=C1
InChIInChI=1S/C15H19ClN4/c1-11-3-2-4-12-10-14(20-7-5-17-6-8-20)19-15(16)18-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyWNAJFUIGBGLUJB-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.45
Rot. Bonds

About 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene

3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 143245107) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene
PubChem CID143245107
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene
SMILESCC1=CCC=C2CC(N3CCNCC3)=NC(Cl)=NC2=C1
InChIInChI=1S/C15H19ClN4/c1-11-3-2-4-12-10-14(20-7-5-17-6-8-20)19-15(16)18-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyWNAJFUIGBGLUJB-UHFFFAOYSA-N
XLogP2.45
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methyl-5,6-dimethylidene-2-pyridinyl)piperazine
CID 123234443
1-[3,4-Dimethylidene-6-(2-methylprop-1-enyl)-2-pyridinyl]piperazine
CID 126720096
N,N-dimethyl-1-piperazin-1-yl-8H-cyclohepta[c]pyridin-7-amine
CID 143096898
2-[2-[(2-chlorocyclohexa-1,3-dien-1-yl)-methylamino]prop-2-enyl-methylamino]-N-[(4Z,6E)-2,5-dimethylocta-2,4,6-trien-4-yl]-N'-methylethanimidamide
CID 173965441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene (CID 143245107) is 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene is CC1=CCC=C2CC(N3CCNCC3)=NC(Cl)=NC2=C1.
What is the InChIKey of 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is WNAJFUIGBGLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-11-3-2-4-12-10-14(20-7-5-17-6-8-20)19-15(16)18-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene?
3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 290.80 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-11-methyl-5-piperazin-1-yl-2,4-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 143245107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).