2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C30H20IN3O5 — CID 4190653

IUPAC2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESO=C1C=C(I)C(=O)C2=C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(O)c2ccccc12
InChIInChI=1S/C30H20IN3O5/c31-22-15-25(36)21-14-23-20(12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16)26(27(21)28(22)37)19-10-11-24(35)18-9-5-4-8-17(18)19/h1-12,15,23,26,35H,13-14H2
InChIKeyNKHTWOLLKOSVAA-UHFFFAOYSA-N
MW629.41 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 4190653) has the molecular formula C30H20IN3O5 and a molecular weight of 629.41 g/mol. Its IUPAC name is 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID4190653
Molecular FormulaC30H20IN3O5
Molecular Weight629.41 g/mol
Exact Mass629.04
IUPAC Name2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESO=C1C=C(I)C(=O)C2=C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(O)c2ccccc12
InChIInChI=1S/C30H20IN3O5/c31-22-15-25(36)21-14-23-20(12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16)26(27(21)28(22)37)19-10-11-24(35)18-9-5-4-8-17(18)19/h1-12,15,23,26,35H,13-14H2
InChIKeyNKHTWOLLKOSVAA-UHFFFAOYSA-N
XLogP4.10
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5052135
6-bromo-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4567876
2-(2-hydroxy-6-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4187143
2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5244638
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4074429
6-bromo-2-(2-hydroxy-3-methylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5149777
(2S,10R)-2-(2-chloro-4-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641844
(2R,10R)-2-(2-hydroxy-4-methoxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641799
(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641555
(2S,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641997
(2S,10R)-2-(4-hydroxy-3-methylphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641847
(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641600

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 4190653) is 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is O=C1C=C(I)C(=O)C2=C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(O)c2ccccc12.
What is the InChIKey of 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is NKHTWOLLKOSVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20IN3O5/c31-22-15-25(36)21-14-23-20(12-13-32-29(38)33(30(39)34(23)32)16-6-2-1-3-7-16)26(27(21)28(22)37)19-10-11-24(35)18-9-5-4-8-17(18)19/h1-12,15,23,26,35H,13-14H2.
What are the key properties of 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 629.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 4190653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).