4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

C22H28N6 — CID 166710332

IUPAC4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCC1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C22H28N6/c1-16-12-21-20(6-7-22-25-24-17(2)28(21)22)27(16)15-19-5-3-4-18(13-19)14-26-10-8-23-9-11-26/h3-7,12-13,20-21,23H,8-11,14-15H2,1-2H3
InChIKeyWSCNYKNGVBOVHT-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.35
Rot. Bonds4

About 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (PubChem CID 166710332) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.

Molecular Properties

Compound Name4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
PubChem CID166710332
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCC1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C22H28N6/c1-16-12-21-20(6-7-22-25-24-17(2)28(21)22)27(16)15-19-5-3-4-18(13-19)14-26-10-8-23-9-11-26/h3-7,12-13,20-21,23H,8-11,14-15H2,1-2H3
InChIKeyWSCNYKNGVBOVHT-UHFFFAOYSA-N
XLogP2.35
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene with MolForge

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Related Compounds

N-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]phenyl]methyl]ethanamine
CID 131967005
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene-4-carboxamide
CID 131967027
4-[2-[4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)imidazol-1-yl]ethyl]morpholine
CID 146174451
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 166710361
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
1-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 82092036
1-[[3-(2-methoxypropyl)phenyl]methyl]piperazine
CID 117111625
1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
CID 117360477
1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
CID 90760326
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The IUPAC name of 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (CID 166710332) is 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.
What is the SMILES notation for 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The canonical SMILES for 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is CC1=CC2C(C=Cc3nnc(C)n32)N1Cc1cccc(CN2CCNCC2)c1.
What is the InChIKey of 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The InChIKey is WSCNYKNGVBOVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-16-12-21-20(6-7-22-25-24-17(2)28(21)22)27(16)15-19-5-3-4-18(13-19)14-26-10-8-23-9-11-26/h3-7,12-13,20-21,23H,8-11,14-15H2,1-2H3.
What are the key properties of 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene has a molecular weight of 376.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-5-[[3-(piperazin-1-ylmethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 166710332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).