9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C29H26N4O4 — CID 123945730

IUPAC9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1cc2c(cc1C)-n1cc3c(=O)n(C)c(=O)n(C)c3c1C(c1cccc(O)c1O)N2c1ccccc1
InChIInChI=1S/C29H26N4O4/c1-16-13-21-22(14-17(16)2)33(18-9-6-5-7-10-18)25(19-11-8-12-23(34)27(19)35)26-24-20(15-32(21)26)28(36)31(4)29(37)30(24)3/h5-15,25,34-35H,1-4H3
InChIKeyXWXKLNDUZRMPBF-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.30
Rot. Bonds2

About 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 123945730) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID123945730
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1cc2c(cc1C)-n1cc3c(=O)n(C)c(=O)n(C)c3c1C(c1cccc(O)c1O)N2c1ccccc1
InChIInChI=1S/C29H26N4O4/c1-16-13-21-22(14-17(16)2)33(18-9-6-5-7-10-18)25(19-11-8-12-23(34)27(19)35)26-24-20(15-32(21)26)28(36)31(4)29(37)30(24)3/h5-15,25,34-35H,1-4H3
InChIKeyXWXKLNDUZRMPBF-UHFFFAOYSA-N
XLogP4.30
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-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

Related Compounds

(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727441
5-hydroxy-3-methyl-1-phenylpyrimidine-2,4-dione
CID 90752094
9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265710
12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265681
(9R)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727425
12,14-dimethyl-9-(2,4,5-trimethoxyphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614104
(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92703300
(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727458
(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727455
4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
CID 14042826
6-(2-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 807088
5,9-dimethyl-3-phenylpyridazino[4,5-b]indol-4-one
CID 139892501

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 123945730) is 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1cc2c(cc1C)-n1cc3c(=O)n(C)c(=O)n(C)c3c1C(c1cccc(O)c1O)N2c1ccccc1.
What is the InChIKey of 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is XWXKLNDUZRMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-16-13-21-22(14-17(16)2)33(18-9-6-5-7-10-18)25(19-11-8-12-23(34)27(19)35)26-24-20(15-32(21)26)28(36)31(4)29(37)30(24)3/h5-15,25,34-35H,1-4H3.
What are the key properties of 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 494.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 123945730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).