16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

C27H21N3O — CID 171780789

IUPAC16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESCOc1ccc(-c2cnc3c4c(ccn23)c2ccccc2n4Cc2ccccc2)cc1
InChIInChI=1S/C27H21N3O/c1-31-21-13-11-20(12-14-21)25-17-28-27-26-23(15-16-29(25)27)22-9-5-6-10-24(22)30(26)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyBQWRASYOWDGWIN-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.17
Rot. Bonds4

About 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene

16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (PubChem CID 171780789) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.

Molecular Properties

Compound Name16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
PubChem CID171780789
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILESCOc1ccc(-c2cnc3c4c(ccn23)c2ccccc2n4Cc2ccccc2)cc1
InChIInChI=1S/C27H21N3O/c1-31-21-13-11-20(12-14-21)25-17-28-27-26-23(15-16-29(25)27)22-9-5-6-10-24(22)30(26)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyBQWRASYOWDGWIN-UHFFFAOYSA-N
XLogP6.17
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The IUPAC name of 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene (CID 171780789) is 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene.
What is the SMILES notation for 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The canonical SMILES for 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is COc1ccc(-c2cnc3c4c(ccn23)c2ccccc2n4Cc2ccccc2)cc1.
What is the InChIKey of 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
The InChIKey is BQWRASYOWDGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-31-21-13-11-20(12-14-21)25-17-28-27-26-23(15-16-29(25)27)22-9-5-6-10-24(22)30(26)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3.
What are the key properties of 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene?
16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene has a molecular weight of 403.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzyl-5-(4-methoxyphenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene is sourced from PubChem (CID 171780789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).