(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C17H21N3 — CID 58123889

IUPAC(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1nc2c([nH]1)C[C@@H]1C[C@H]2CCN1Cc1ccccc1
InChIInChI=1S/C17H21N3/c1-12-18-16-10-15-9-14(17(16)19-12)7-8-20(15)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyOMKPCKJHZFZFNQ-CABCVRRESA-N
MW267.38 g/mol
LogP3.02
Rot. Bonds2

About (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 58123889) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID58123889
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1nc2c([nH]1)C[C@@H]1C[C@H]2CCN1Cc1ccccc1
InChIInChI=1S/C17H21N3/c1-12-18-16-10-15-9-14(17(16)19-12)7-8-20(15)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyOMKPCKJHZFZFNQ-CABCVRRESA-N
XLogP3.02
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 58123961
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
2-[(2R)-1-benzylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 124978577
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
7-[(2R)-1-benzylpiperidin-2-yl]-5-methylimidazo[5,1-b][1,3]thiazole
CID 125001367
1-benzyl-N-methylazetidin-2-amine
CID 57429452
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
4-benzyl-2-methyl-1,4-diazabicyclo[3.2.2]nonane
CID 130838279
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 58123889) is (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cc1nc2c([nH]1)C[C@@H]1C[C@H]2CCN1Cc1ccccc1.
What is the InChIKey of (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is OMKPCKJHZFZFNQ-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3/c1-12-18-16-10-15-9-14(17(16)19-12)7-8-20(15)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
(1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 267.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-9-benzyl-4-methyl-3,5,9-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 58123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).