17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C28H22N4O3 — CID 5014910

IUPAC17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4ccccc4)nc4ccccc4n23)cc1
InChIInChI=1S/C28H22N4O3/c1-30-25-22(27(33)31(2)28(30)34)24(18-13-15-19(35-3)16-14-18)32-21-12-8-7-11-20(21)29-23(26(25)32)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyXTZQSZDRHRXPEG-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.38
Rot. Bonds3

About 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 5014910) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.

Molecular Properties

Compound Name17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID5014910
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4ccccc4)nc4ccccc4n23)cc1
InChIInChI=1S/C28H22N4O3/c1-30-25-22(27(33)31(2)28(30)34)24(18-13-15-19(35-3)16-14-18)32-21-12-8-7-11-20(21)29-23(26(25)32)17-9-5-4-6-10-17/h4-16H,1-3H3
InChIKeyXTZQSZDRHRXPEG-UHFFFAOYSA-N
XLogP4.38
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The IUPAC name of 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 5014910) is 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.
What is the SMILES notation for 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The canonical SMILES for 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4ccccc4)nc4ccccc4n23)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is XTZQSZDRHRXPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-30-25-22(27(33)31(2)28(30)34)24(18-13-15-19(35-3)16-14-18)32-21-12-8-7-11-20(21)29-23(26(25)32)17-9-5-4-6-10-17/h4-16H,1-3H3.
What are the key properties of 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 462.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methoxyphenyl)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 5014910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).