4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline

C21H25N5 — CID 70865725

IUPAC4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
SMILESCNc1ccc(-c2cnc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H25N5/c1-22-17-7-5-15(6-8-17)16-13-19-21(23-14-16)26-12-11-25(18-3-2-4-18)10-9-20(26)24-19/h5-8,13-14,18,22H,2-4,9-12H2,1H3
InChIKeyBQORUESYXPEJMT-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.55
Rot. Bonds3

About 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline

4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline (PubChem CID 70865725) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline.

Molecular Properties

Compound Name4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
PubChem CID70865725
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline
SMILESCNc1ccc(-c2cnc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H25N5/c1-22-17-7-5-15(6-8-17)16-13-19-21(23-14-16)26-12-11-25(18-3-2-4-18)10-9-20(26)24-19/h5-8,13-14,18,22H,2-4,9-12H2,1H3
InChIKeyBQORUESYXPEJMT-UHFFFAOYSA-N
XLogP3.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline with MolForge

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Related Compounds

5-bromo-12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene
CID 56643919
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680882
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 159656599
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
N'-[5-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)pyrazin-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 70865710
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893

Frequently Asked Questions

What is the IUPAC name of 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline?
The IUPAC name of 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline (CID 70865725) is 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline.
What is the SMILES notation for 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline?
The canonical SMILES for 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline is CNc1ccc(-c2cnc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline?
The InChIKey is BQORUESYXPEJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-22-17-7-5-15(6-8-17)16-13-19-21(23-14-16)26-12-11-25(18-3-2-4-18)10-9-20(26)24-19/h5-8,13-14,18,22H,2-4,9-12H2,1H3.
What are the key properties of 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline?
4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline has a molecular weight of 347.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-cyclobutyl-1,3,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraen-5-yl)-N-methylaniline is sourced from PubChem (CID 70865725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).