17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione

C27H16N2O3 — CID 59944980

IUPAC17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione
SMILESCc1cc(C)c2c(=O)c3nc4c(nc3c(=O)c2c1)c(=O)c1ccc(-c2ccccc2)cc14
InChIInChI=1S/C27H16N2O3/c1-13-10-14(2)20-19(11-13)26(31)23-24(27(20)32)28-21-18-12-16(15-6-4-3-5-7-15)8-9-17(18)25(30)22(21)29-23/h3-12H,1-2H3
InChIKeyXISJOTBXAOKDAJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.33
Rot. Bonds1

About 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione

17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione (PubChem CID 59944980) has the molecular formula C27H16N2O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione.

Molecular Properties

Compound Name17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione
PubChem CID59944980
Molecular FormulaC27H16N2O3
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Name17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione
SMILESCc1cc(C)c2c(=O)c3nc4c(nc3c(=O)c2c1)c(=O)c1ccc(-c2ccccc2)cc14
InChIInChI=1S/C27H16N2O3/c1-13-10-14(2)20-19(11-13)26(31)23-24(27(20)32)28-21-18-12-16(15-6-4-3-5-7-15)8-9-17(18)25(30)22(21)29-23/h3-12H,1-2H3
InChIKeyXISJOTBXAOKDAJ-UHFFFAOYSA-N
XLogP4.33
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-7-phenylxanthen-9-one
CID 123326805
2,4,8-trimethyl-6-phenylphenanthridine
CID 122225138
5,7-dimethylphenanthro[9,10-b]quinoxaline
CID 165358551
8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
CID 163585740
2-(4-methylphenyl)-7-phenylnaphthalene
CID 155763940
2,9-bis(2,5-dimethylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909605
1,2,4-trimethyl-7-phenylnaphthalene
CID 166008458
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
CID 102314208
1,3-dimethyl-7-(4-methylphenyl)naphthalene
CID 160612509
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
methane;2-methyl-6-phenylnaphthalene
CID 144703390
6,8-dimethyl-2-phenylquinolin-4-amine
CID 62201634

Frequently Asked Questions

What is the IUPAC name of 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione?
The IUPAC name of 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione (CID 59944980) is 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione.
What is the SMILES notation for 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione?
The canonical SMILES for 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione is Cc1cc(C)c2c(=O)c3nc4c(nc3c(=O)c2c1)c(=O)c1ccc(-c2ccccc2)cc14.
What is the InChIKey of 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione?
The InChIKey is XISJOTBXAOKDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O3/c1-13-10-14(2)20-19(11-13)26(31)23-24(27(20)32)28-21-18-12-16(15-6-4-3-5-7-15)8-9-17(18)25(30)22(21)29-23/h3-12H,1-2H3.
What are the key properties of 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione?
17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione has a molecular weight of 416.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dimethyl-6-phenyl-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,14,21-trione is sourced from PubChem (CID 59944980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).