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

C28H24N4O4 — CID 45494774

IUPAC9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(O)cc2O)c1
InChIInChI=1S/C28H24N4O4/c1-15-7-6-8-16(13-15)24-22-25(30(2)28(36)31(3)27(22)35)26-23(18-12-11-17(33)14-21(18)34)29-19-9-4-5-10-20(19)32(24)26/h4-14,23,29,33-34H,1-3H3
InChIKeyITOACZDZMFSJQX-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.93
Rot. Bonds2

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

9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 45494774) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID45494774
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(O)cc2O)c1
InChIInChI=1S/C28H24N4O4/c1-15-7-6-8-16(13-15)24-22-25(30(2)28(36)31(3)27(22)35)26-23(18-12-11-17(33)14-21(18)34)29-19-9-4-5-10-20(19)32(24)26/h4-14,23,29,33-34H,1-3H3
InChIKeyITOACZDZMFSJQX-UHFFFAOYSA-N
XLogP3.93
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

6-(2-hydroxy-5-methoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016571
6-(3-methoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 42647973
6-(2-methoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016551
6-(2,4-dihydroxyphenyl)-11-(4-methoxyphenyl)-7,9-dimethyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016606
6-(2-hydroxy-4-methylphenyl)-7,9-dimethyl-11-(4-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016601
6-(4-hydroxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614017
6-(3-methoxyphenyl)-7,9-dimethyl-11-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614043
6-(3-methoxyphenyl)-7,9-dimethyl-11-(2-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614057
6-(4-hydroxyphenyl)-2,3,7,9-tetramethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 23614069
6-(4-hydroxyphenyl)-7,9-dimethyl-11-(3-methylphenyl)-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 46265640
11-(2-fluorophenyl)-6-(3-methoxyphenyl)-7,9-dimethyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 46269474
6-(4-methoxyphenyl)-7,9-dimethyl-11-phenyl-6,7-dihydropyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(5H,9H)-dione
CID 16016569

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 45494774) is 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(O)cc2O)c1.
What is the InChIKey of 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is ITOACZDZMFSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-15-7-6-8-16(13-15)24-22-25(30(2)28(36)31(3)27(22)35)26-23(18-12-11-17(33)14-21(18)34)29-19-9-4-5-10-20(19)32(24)26/h4-14,23,29,33-34H,1-3H3.
What are the key properties of 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 480.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 45494774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).