4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C25H31BrN4O — CID 22249733

IUPAC4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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(Br)n(CCCOC(C)C)c23)c(C)c1
InChIInChI=1S/C25H31BrN4O/c1-14(2)31-10-8-9-29-21(26)13-20-18(6)27-24-23(19(7)28-30(24)25(20)29)22-16(4)11-15(3)12-17(22)5/h11-14H,8-10H2,1-7H3
InChIKeyOWJXDBHZLYCPNX-UHFFFAOYSA-N
MW483.45 g/mol
LogP6.47
Rot. Bonds6

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

4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 22249733) has the molecular formula C25H31BrN4O and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 Name4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249733
Molecular FormulaC25H31BrN4O
Molecular Weight483.45 g/mol
Exact Mass482.17
IUPAC Name4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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(Br)n(CCCOC(C)C)c23)c(C)c1
InChIInChI=1S/C25H31BrN4O/c1-14(2)31-10-8-9-29-21(26)13-20-18(6)27-24-23(19(7)28-30(24)25(20)29)22-16(4)11-15(3)12-17(22)5/h11-14H,8-10H2,1-7H3
InChIKeyOWJXDBHZLYCPNX-UHFFFAOYSA-N
XLogP6.47
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249733) is 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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(Br)n(CCCOC(C)C)c23)c(C)c1.
What is the InChIKey of 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 OWJXDBHZLYCPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O/c1-14(2)31-10-8-9-29-21(26)13-20-18(6)27-24-23(19(7)28-30(24)25(20)29)22-16(4)11-15(3)12-17(22)5/h11-14H,8-10H2,1-7H3.
What are the key properties of 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 483.45 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7,11-dimethyl-3-(3-propan-2-yloxypropyl)-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 22249733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).