19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione

C30H25IN2O4 — CID 71769119

IUPAC19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
SMILESO=C1C2=C(NC3CCCCC3N3C(=O)c4ccccc4C3(O)C2c2cc(I)ccc2O)c2ccccc21
InChIInChI=1S/C30H25IN2O4/c31-16-13-14-24(34)20(15-16)26-25-27(17-7-1-2-8-18(17)28(25)35)32-22-11-5-6-12-23(22)33-29(36)19-9-3-4-10-21(19)30(26,33)37/h1-4,7-10,13-15,22-23,26,32,34,37H,5-6,11-12H2
InChIKeyXIVVWRRJVWQWOM-UHFFFAOYSA-N
MW604.44 g/mol
LogP4.90
Rot. Bonds1

About 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione

19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione (PubChem CID 71769119) has the molecular formula C30H25IN2O4 and a molecular weight of 604.44 g/mol. Its IUPAC name is 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione.

Molecular Properties

Compound Name19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
PubChem CID71769119
Molecular FormulaC30H25IN2O4
Molecular Weight604.44 g/mol
Exact Mass604.09
IUPAC Name19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
SMILESO=C1C2=C(NC3CCCCC3N3C(=O)c4ccccc4C3(O)C2c2cc(I)ccc2O)c2ccccc21
InChIInChI=1S/C30H25IN2O4/c31-16-13-14-24(34)20(15-16)26-25-27(17-7-1-2-8-18(17)28(25)35)32-22-11-5-6-12-23(22)33-29(36)19-9-3-4-10-21(19)30(26,33)37/h1-4,7-10,13-15,22-23,26,32,34,37H,5-6,11-12H2
InChIKeyXIVVWRRJVWQWOM-UHFFFAOYSA-N
XLogP4.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.44
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione with MolForge

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Related Compounds

(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71771003
3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770881
3-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770882
(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 134863738
(2S,3R)-2-(5-chloro-2-hydroxy-4-methylphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114608
(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114609
4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 500403
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
(3R)-2-cyclohexyl-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
CID 869245
3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one
CID 4247568
(3R,4R)-3-(4-iodophenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 155815176
2-[(4-iodophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 10320567

Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The IUPAC name of 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione (CID 71769119) is 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione.
What is the SMILES notation for 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The canonical SMILES for 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione is O=C1C2=C(NC3CCCCC3N3C(=O)c4ccccc4C3(O)C2c2cc(I)ccc2O)c2ccccc21.
What is the InChIKey of 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The InChIKey is XIVVWRRJVWQWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN2O4/c31-16-13-14-24(34)20(15-16)26-25-27(17-7-1-2-8-18(17)28(25)35)32-22-11-5-6-12-23(22)33-29(36)19-9-3-4-10-21(19)30(26,33)37/h1-4,7-10,13-15,22-23,26,32,34,37H,5-6,11-12H2.
What are the key properties of 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione has a molecular weight of 604.44 g/mol, XLogP of 4.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione is sourced from PubChem (CID 71769119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).