8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

C30H27N5O2 — CID 53355812

IUPAC8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CN(Cc1ccccc1)Cc1nnc(-c3ccc(-c4ccccc4OC)cc3)n1-2
InChIInChI=1S/C30H27N5O2/c1-36-27-11-7-6-10-24(27)22-12-14-23(15-13-22)30-33-32-28-20-34(18-21-8-4-3-5-9-21)19-25-26(35(28)30)16-17-29(31-25)37-2/h3-17H,18-20H2,1-2H3
InChIKeyOUYBSJLYEGDNNH-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.53
Rot. Bonds6

About 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (PubChem CID 53355812) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.

Molecular Properties

Compound Name8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
PubChem CID53355812
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CN(Cc1ccccc1)Cc1nnc(-c3ccc(-c4ccccc4OC)cc3)n1-2
InChIInChI=1S/C30H27N5O2/c1-36-27-11-7-6-10-24(27)22-12-14-23(15-13-22)30-33-32-28-20-34(18-21-8-4-3-5-9-21)19-25-26(35(28)30)16-17-29(31-25)37-2/h3-17H,18-20H2,1-2H3
InChIKeyOUYBSJLYEGDNNH-UHFFFAOYSA-N
XLogP5.53
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The IUPAC name of 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (CID 53355812) is 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.
What is the SMILES notation for 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The canonical SMILES for 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is COc1ccc2c(n1)CN(Cc1ccccc1)Cc1nnc(-c3ccc(-c4ccccc4OC)cc3)n1-2.
What is the InChIKey of 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The InChIKey is OUYBSJLYEGDNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-36-27-11-7-6-10-24(27)22-12-14-23(15-13-22)30-33-32-28-20-34(18-21-8-4-3-5-9-21)19-25-26(35(28)30)16-17-29(31-25)37-2/h3-17H,18-20H2,1-2H3.
What are the key properties of 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene has a molecular weight of 489.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is sourced from PubChem (CID 53355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).