N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline

C23H26N4 — CID 156786332

IUPACN-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C23H26N4/c1-16-7-9-18(10-8-16)25-15-20-13-17-14-26-23-21(11-12-24-23)22(17)27(20)19-5-3-2-4-6-19/h7-14,19,25H,2-6,15H2,1H3,(H,24,26)
InChIKeyUYIBQMVIPBHNFO-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.94
Rot. Bonds4

About N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline

N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline (PubChem CID 156786332) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline
PubChem CID156786332
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC NameN-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C23H26N4/c1-16-7-9-18(10-8-16)25-15-20-13-17-14-26-23-21(11-12-24-23)22(17)27(20)19-5-3-2-4-6-19/h7-14,19,25H,2-6,15H2,1H3,(H,24,26)
InChIKeyUYIBQMVIPBHNFO-UHFFFAOYSA-N
XLogP5.94
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline with MolForge

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Related Compounds

3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 156786336
3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 167194477
3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 167195010
N-[(2-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626139
1-cyclohexyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 172801143
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
4-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 58382277

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline (CID 156786332) is N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline is Cc1ccc(NCc2cc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1.
What is the InChIKey of N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline?
The InChIKey is UYIBQMVIPBHNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c1-16-7-9-18(10-8-16)25-15-20-13-17-14-26-23-21(11-12-24-23)22(17)27(20)19-5-3-2-4-6-19/h7-14,19,25H,2-6,15H2,1H3,(H,24,26).
What are the key properties of N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline?
N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline has a molecular weight of 358.49 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]-4-methylaniline is sourced from PubChem (CID 156786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).