4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

C23H27N3O2 — CID 2984616

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCOc1ccc(CCn2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1OC
InChIInChI=1S/C23H27N3O2/c1-14-11-19-23-17(4)25(16(3)22(23)15(2)24-26(19)13-14)10-9-18-7-8-20(27-5)21(12-18)28-6/h7-8,11-13H,9-10H2,1-6H3
InChIKeyTWSJEGDZBCFAHW-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.78
Rot. Bonds5

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene

4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (PubChem CID 2984616) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
PubChem CID2984616
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCOc1ccc(CCn2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1OC
InChIInChI=1S/C23H27N3O2/c1-14-11-19-23-17(4)25(16(3)22(23)15(2)24-26(19)13-14)10-9-18-7-8-20(27-5)21(12-18)28-6/h7-8,11-13H,9-10H2,1-6H3
InChIKeyTWSJEGDZBCFAHW-UHFFFAOYSA-N
XLogP4.78
TPSA40.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (CID 2984616) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is COc1ccc(CCn2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The InChIKey is TWSJEGDZBCFAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-14-11-19-23-17(4)25(16(3)22(23)15(2)24-26(19)13-14)10-9-18-7-8-20(27-5)21(12-18)28-6/h7-8,11-13H,9-10H2,1-6H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene has a molecular weight of 377.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7,11-tetramethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is sourced from PubChem (CID 2984616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).