3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C28H28N4O2 — CID 22313225

IUPAC3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1cc(C)c(-c2c(C)nn3c2nc(C)c2cc(C)n(Cc4ccc5c(c4)COO5)c23)c(C)c1
InChIInChI=1S/C28H28N4O2/c1-15-9-16(2)25(17(3)10-15)26-20(6)30-32-27(26)29-19(5)23-11-18(4)31(28(23)32)13-21-7-8-24-22(12-21)14-33-34-24/h7-12H,13-14H2,1-6H3
InChIKeyNMECEVVDWXMUJR-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.07
Rot. Bonds3

About 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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 22313225) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22313225
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1cc(C)c(-c2c(C)nn3c2nc(C)c2cc(C)n(Cc4ccc5c(c4)COO5)c23)c(C)c1
InChIInChI=1S/C28H28N4O2/c1-15-9-16(2)25(17(3)10-15)26-20(6)30-32-27(26)29-19(5)23-11-18(4)31(28(23)32)13-21-7-8-24-22(12-21)14-33-34-24/h7-12H,13-14H2,1-6H3
InChIKeyNMECEVVDWXMUJR-UHFFFAOYSA-N
XLogP6.07
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22313225) is 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Cc1cc(C)c(-c2c(C)nn3c2nc(C)c2cc(C)n(Cc4ccc5c(c4)COO5)c23)c(C)c1.
What is the InChIKey of 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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 NMECEVVDWXMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-15-9-16(2)25(17(3)10-15)26-20(6)30-32-27(26)29-19(5)23-11-18(4)31(28(23)32)13-21-7-8-24-22(12-21)14-33-34-24/h7-12H,13-14H2,1-6H3.
What are the key properties of 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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 452.56 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-1,2-benzodioxol-5-ylmethyl)-4,7,11-trimethyl-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 22313225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).