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

C21H17N5O3 — CID 1204923

IUPAC17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[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)c3c3nnc4ccccc4n23)cc1
InChIInChI=1S/C21H17N5O3/c1-24-18-16(20(27)25(2)21(24)28)17(12-8-10-13(29-3)11-9-12)26-15-7-5-4-6-14(15)22-23-19(18)26/h4-11H,1-3H3
InChIKeyWBCWQOAVCBUVLY-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.11
Rot. Bonds2

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

17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 1204923) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[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-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID1204923
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[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)c3c3nnc4ccccc4n23)cc1
InChIInChI=1S/C21H17N5O3/c1-24-18-16(20(27)25(2)21(24)28)17(12-8-10-13(29-3)11-9-12)26-15-7-5-4-6-14(15)22-23-19(18)26/h4-11H,1-3H3
InChIKeyWBCWQOAVCBUVLY-UHFFFAOYSA-N
XLogP2.11
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[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-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 1204923) is 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[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-1,8,9,12,14-pentazatetracyclo[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-1,8,9,12,14-pentazatetracyclo[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)c3c3nnc4ccccc4n23)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is WBCWQOAVCBUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-24-18-16(20(27)25(2)21(24)28)17(12-8-10-13(29-3)11-9-12)26-15-7-5-4-6-14(15)22-23-19(18)26/h4-11H,1-3H3.
What are the key properties of 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 387.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methoxyphenyl)-12,14-dimethyl-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 1204923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).