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

C28H27Cl2N3O2 — CID 5131403

IUPAC11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCOc1ccc(CCn2c(C)c3c(C)nn4cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2C)cc1OC
InChIInChI=1S/C28H27Cl2N3O2/c1-16-27-17(2)32(11-10-19-6-9-25(34-4)26(12-19)35-5)18(3)28(27)24-14-21(15-33(24)31-16)20-7-8-22(29)23(30)13-20/h6-9,12-15H,10-11H2,1-5H3
InChIKeyXPEVSCRBRVYCSJ-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.45
Rot. Bonds6

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

11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (PubChem CID 5131403) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.

Molecular Properties

Compound Name11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
PubChem CID5131403
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene
SMILESCOc1ccc(CCn2c(C)c3c(C)nn4cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2C)cc1OC
InChIInChI=1S/C28H27Cl2N3O2/c1-16-27-17(2)32(11-10-19-6-9-25(34-4)26(12-19)35-5)18(3)28(27)24-14-21(15-33(24)31-16)20-7-8-22(29)23(30)13-20/h6-9,12-15H,10-11H2,1-5H3
InChIKeyXPEVSCRBRVYCSJ-UHFFFAOYSA-N
XLogP7.45
TPSA40.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-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 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The IUPAC name of 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene (CID 5131403) is 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene.
What is the SMILES notation for 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The canonical SMILES for 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is COc1ccc(CCn2c(C)c3c(C)nn4cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2C)cc1OC.
What is the InChIKey of 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
The InChIKey is XPEVSCRBRVYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-16-27-17(2)32(11-10-19-6-9-25(34-4)26(12-19)35-5)18(3)28(27)24-14-21(15-33(24)31-16)20-7-8-22(29)23(30)13-20/h6-9,12-15H,10-11H2,1-5H3.
What are the key properties of 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene?
11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene has a molecular weight of 508.45 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dichlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]-3,5,7-trimethyl-4,8,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,7,10-pentaene is sourced from PubChem (CID 5131403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).