12,14-dimethyl-17-(3-methylphenyl)-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C21H17N5O2 — CID 1086995

IUPAC12,14-dimethyl-17-(3-methylphenyl)-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)c1
InChIInChI=1S/C21H17N5O2/c1-12-7-6-8-13(11-12)17-16-18(24(2)21(28)25(3)20(16)27)19-23-22-14-9-4-5-10-15(14)26(17)19/h4-11H,1-3H3
InChIKeyFUKHHETYTFAPRM-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.41
Rot. Bonds1

About 12,14-dimethyl-17-(3-methylphenyl)-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

12,14-dimethyl-17-(3-methylphenyl)-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 1086995) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 12,14-dimethyl-17-(3-methylphenyl)-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 Name12,14-dimethyl-17-(3-methylphenyl)-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 CID1086995
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name12,14-dimethyl-17-(3-methylphenyl)-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)c1
InChIInChI=1S/C21H17N5O2/c1-12-7-6-8-13(11-12)17-16-18(24(2)21(28)25(3)20(16)27)19-23-22-14-9-4-5-10-15(14)26(17)19/h4-11H,1-3H3
InChIKeyFUKHHETYTFAPRM-UHFFFAOYSA-N
XLogP2.41
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12,14-dimethyl-17-(3-methylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-17-(3-methylphenyl)-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 12,14-dimethyl-17-(3-methylphenyl)-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 1086995) is 12,14-dimethyl-17-(3-methylphenyl)-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 12,14-dimethyl-17-(3-methylphenyl)-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 12,14-dimethyl-17-(3-methylphenyl)-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 Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)c1.
What is the InChIKey of 12,14-dimethyl-17-(3-methylphenyl)-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 FUKHHETYTFAPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-12-7-6-8-13(11-12)17-16-18(24(2)21(28)25(3)20(16)27)19-23-22-14-9-4-5-10-15(14)26(17)19/h4-11H,1-3H3.
What are the key properties of 12,14-dimethyl-17-(3-methylphenyl)-1,8,9,12,14-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
12,14-dimethyl-17-(3-methylphenyl)-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 371.40 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-17-(3-methylphenyl)-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 1086995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).