16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene

C26H27NO2 — CID 13472787

IUPAC16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene
SMILESCOc1cc2c3c(c1OC)CN(Cc1ccccc1)CC3c1ccccc1CC2
InChIInChI=1S/C26H27NO2/c1-28-24-14-20-13-12-19-10-6-7-11-21(19)22-16-27(15-18-8-4-3-5-9-18)17-23(25(20)22)26(24)29-2/h3-11,14,22H,12-13,15-17H2,1-2H3
InChIKeyJBJKNELOIFOEBV-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.95
Rot. Bonds4

About 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene

16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene (PubChem CID 13472787) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene.

Molecular Properties

Compound Name16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene
PubChem CID13472787
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene
SMILESCOc1cc2c3c(c1OC)CN(Cc1ccccc1)CC3c1ccccc1CC2
InChIInChI=1S/C26H27NO2/c1-28-24-14-20-13-12-19-10-6-7-11-21(19)22-16-27(15-18-8-4-3-5-9-18)17-23(25(20)22)26(24)29-2/h3-11,14,22H,12-13,15-17H2,1-2H3
InChIKeyJBJKNELOIFOEBV-UHFFFAOYSA-N
XLogP4.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene?
The IUPAC name of 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene (CID 13472787) is 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene.
What is the SMILES notation for 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene?
The canonical SMILES for 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene is COc1cc2c3c(c1OC)CN(Cc1ccccc1)CC3c1ccccc1CC2.
What is the InChIKey of 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene?
The InChIKey is JBJKNELOIFOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-28-24-14-20-13-12-19-10-6-7-11-21(19)22-16-27(15-18-8-4-3-5-9-18)17-23(25(20)22)26(24)29-2/h3-11,14,22H,12-13,15-17H2,1-2H3.
What are the key properties of 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene?
16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene has a molecular weight of 385.51 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene is sourced from PubChem (CID 13472787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).