10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C30H22N2O2 — CID 15279527

IUPAC10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1ccc(Nc2ccc3c4c(cc(=O)n3-c3ccc(C)cc3)-c3ccccc3C(=O)c24)cc1
InChIInChI=1S/C30H22N2O2/c1-18-7-11-20(12-8-18)31-25-15-16-26-28-24(22-5-3-4-6-23(22)30(34)29(25)28)17-27(33)32(26)21-13-9-19(2)10-14-21/h3-17,31H,1-2H3
InChIKeyUHDOUKBQABMESU-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.56
Rot. Bonds3

About 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 15279527) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID15279527
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC Name10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1ccc(Nc2ccc3c4c(cc(=O)n3-c3ccc(C)cc3)-c3ccccc3C(=O)c24)cc1
InChIInChI=1S/C30H22N2O2/c1-18-7-11-20(12-8-18)31-25-15-16-26-28-24(22-5-3-4-6-23(22)30(34)29(25)28)17-27(33)32(26)21-13-9-19(2)10-14-21/h3-17,31H,1-2H3
InChIKeyUHDOUKBQABMESU-UHFFFAOYSA-N
XLogP6.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Related Compounds

N-ethylmethanesulfonamide;14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 91354209
sodium 2-methyl-5-[10-(methylamino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-14-yl]benzenesulfonate
CID 167779353
10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 58445104
14-methyl-10-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 21179889
10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 70879875
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
CID 13288715
1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
CID 144649233
sodium 2-chloro-4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
CID 23671012
4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate
CID 58814461
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
CID 142244892
dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
CID 22897963
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
CID 16833215

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 15279527) is 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is Cc1ccc(Nc2ccc3c4c(cc(=O)n3-c3ccc(C)cc3)-c3ccccc3C(=O)c24)cc1.
What is the InChIKey of 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is UHDOUKBQABMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2/c1-18-7-11-20(12-8-18)31-25-15-16-26-28-24(22-5-3-4-6-23(22)30(34)29(25)28)17-27(33)32(26)21-13-9-19(2)10-14-21/h3-17,31H,1-2H3.
What are the key properties of 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 442.52 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 15279527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).