(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C16H24N4 — CID 92565923

IUPAC(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(C[C@@H]3CC=CCC3)C[C@H]1CC2
InChIInChI=1S/C16H24N4/c1-12-17-18-16-8-7-14-10-19(11-15(14)20(12)16)9-13-5-3-2-4-6-13/h2-3,13-15H,4-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyPZTLEYNTALQUML-KFWWJZLASA-N
MW272.40 g/mol
LogP2.36
Rot. Bonds2

About (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92565923) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92565923
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(C[C@@H]3CC=CCC3)C[C@H]1CC2
InChIInChI=1S/C16H24N4/c1-12-17-18-16-8-7-14-10-19(11-15(14)20(12)16)9-13-5-3-2-4-6-13/h2-3,13-15H,4-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyPZTLEYNTALQUML-KFWWJZLASA-N
XLogP2.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

7-[4-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 70814001
N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine
CID 123556141
3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;ethane
CID 145023612
4,18-Dimethyl-7,8,14,15,20,21-hexazahexacyclo[11.6.1.12,6.03,19.016,20.09,21]henicosa-4,6,8,13,15,17-hexaene
CID 324839
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 71973279
1-cyclohex-2-en-1-yl-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 75373813
4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclopent-2-en-1-amine
CID 81057521
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 91662181
(2R,6R)-4-[[(1R)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565922
(2R,6R)-4-(cyclohexylmethyl)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565924
3-[(3S)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832435
3-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832437

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92565923) is (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1nnc2n1[C@H]1CN(C[C@@H]3CC=CCC3)C[C@H]1CC2.
What is the InChIKey of (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is PZTLEYNTALQUML-KFWWJZLASA-N. The full InChI is InChI=1S/C16H24N4/c1-12-17-18-16-8-7-14-10-19(11-15(14)20(12)16)9-13-5-3-2-4-6-13/h2-3,13-15H,4-11H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 272.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92565923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).