16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C25H20N2O2 — CID 7573632

IUPAC16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
SMILESCc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1C
InChIInChI=1S/C25H20N2O2/c1-14-11-12-16(13-15(14)2)26-23-22-17-7-4-5-8-18(17)24(28)19-9-6-10-20(21(19)22)27(3)25(23)29/h4-13,26H,1-3H3
InChIKeyKGRKTMCWHPBNBB-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.11
Rot. Bonds2

About 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 7573632) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

Compound Name16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
PubChem CID7573632
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
SMILESCc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1C
InChIInChI=1S/C25H20N2O2/c1-14-11-12-16(13-15(14)2)26-23-22-17-7-4-5-8-18(17)24(28)19-9-6-10-20(21(19)22)27(3)25(23)29/h4-13,26H,1-3H3
InChIKeyKGRKTMCWHPBNBB-UHFFFAOYSA-N
XLogP5.11
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The IUPAC name of 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 7573632) is 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.
What is the SMILES notation for 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The canonical SMILES for 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is Cc1ccc(Nc2c3c4c(cccc4n(C)c2=O)C(=O)c2ccccc2-3)cc1C.
What is the InChIKey of 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
The InChIKey is KGRKTMCWHPBNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-14-11-12-16(13-15(14)2)26-23-22-17-7-4-5-8-18(17)24(28)19-9-6-10-20(21(19)22)27(3)25(23)29/h4-13,26H,1-3H3.
What are the key properties of 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?
16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 380.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,4-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 7573632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).