3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H32N4O — CID 22249481

IUPAC3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC=CCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCOC
InChIInChI=1S/C26H32N4O/c1-8-10-21-15-22-19(5)27-25-24(23-17(3)13-16(2)14-18(23)4)20(6)28-30(25)26(22)29(21)11-9-12-31-7/h8,13-15H,1,9-12H2,2-7H3
InChIKeyWXYQKOLBKBNZNE-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.66
Rot. Bonds7

About 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249481) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249481
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC=CCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCOC
InChIInChI=1S/C26H32N4O/c1-8-10-21-15-22-19(5)27-25-24(23-17(3)13-16(2)14-18(23)4)20(6)28-30(25)26(22)29(21)11-9-12-31-7/h8,13-15H,1,9-12H2,2-7H3
InChIKeyWXYQKOLBKBNZNE-UHFFFAOYSA-N
XLogP5.66
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene 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 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249481) is 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is C=CCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCOC.
What is the InChIKey of 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is WXYQKOLBKBNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-8-10-21-15-22-19(5)27-25-24(23-17(3)13-16(2)14-18(23)4)20(6)28-30(25)26(22)29(21)11-9-12-31-7/h8,13-15H,1,9-12H2,2-7H3.
What are the key properties of 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 416.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-7,11-dimethyl-4-prop-2-enyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).