N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine

C12H20N4 — CID 118287831

IUPACN-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine
SMILESCNC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C12H20N4/c1-13-7-10-8-3-5-11-12(6-4-9(8)10)16(2)15-14-11/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyYESRPUBJQJUUAW-AEJSXWLSSA-N
MW220.32 g/mol
LogP0.78
Rot. Bonds2

About N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine

N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine (PubChem CID 118287831) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine
PubChem CID118287831
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine
SMILESCNC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C12H20N4/c1-13-7-10-8-3-5-11-12(6-4-9(8)10)16(2)15-14-11/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyYESRPUBJQJUUAW-AEJSXWLSSA-N
XLogP0.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine?
The IUPAC name of N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine (CID 118287831) is N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine is CNC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21.
What is the InChIKey of N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine?
The InChIKey is YESRPUBJQJUUAW-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20N4/c1-13-7-10-8-3-5-11-12(6-4-9(8)10)16(2)15-14-11/h8-10,13H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine?
N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine has a molecular weight of 220.32 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methanamine is sourced from PubChem (CID 118287831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).