7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C18H22N6O — CID 118931227

IUPAC7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESCOc1ccc2c(n1)C(CC(N=[N+]=[N-])C1CCCCC1)n1cncc1-2
InChIInChI=1S/C18H22N6O/c1-25-17-8-7-13-16-10-20-11-24(16)15(18(13)21-17)9-14(22-23-19)12-5-3-2-4-6-12/h7-8,10-12,14-15H,2-6,9H2,1H3
InChIKeyGRUQPBZZIXRBFG-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.51
Rot. Bonds5

About 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 118931227) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

Compound Name7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
PubChem CID118931227
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESCOc1ccc2c(n1)C(CC(N=[N+]=[N-])C1CCCCC1)n1cncc1-2
InChIInChI=1S/C18H22N6O/c1-25-17-8-7-13-16-10-20-11-24(16)15(18(13)21-17)9-14(22-23-19)12-5-3-2-4-6-12/h7-8,10-12,14-15H,2-6,9H2,1H3
InChIKeyGRUQPBZZIXRBFG-UHFFFAOYSA-N
XLogP4.51
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The IUPAC name of 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 118931227) is 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.
What is the SMILES notation for 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The canonical SMILES for 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is COc1ccc2c(n1)C(CC(N=[N+]=[N-])C1CCCCC1)n1cncc1-2.
What is the InChIKey of 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The InChIKey is GRUQPBZZIXRBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-25-17-8-7-13-16-10-20-11-24(16)15(18(13)21-17)9-14(22-23-19)12-5-3-2-4-6-12/h7-8,10-12,14-15H,2-6,9H2,1H3.
What are the key properties of 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 338.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-azido-2-cyclohexylethyl)-10-methoxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 118931227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).