1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20INO3 — CID 2857939

IUPAC1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cc(I)ccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O
InChIInChI=1S/C26H20INO3/c1-14-12-15(27)10-11-20(14)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-12,21-23,29H,13H2,1H3
InChIKeyZGPOKZMJMOJFCI-UHFFFAOYSA-N
MW521.35 g/mol
LogP4.14
Rot. Bonds2

About 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2857939) has the molecular formula C26H20INO3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2857939
Molecular FormulaC26H20INO3
Molecular Weight521.35 g/mol
Exact Mass521.05
IUPAC Name1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cc(I)ccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O
InChIInChI=1S/C26H20INO3/c1-14-12-15(27)10-11-20(14)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-12,21-23,29H,13H2,1H3
InChIKeyZGPOKZMJMOJFCI-UHFFFAOYSA-N
XLogP4.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2857939) is 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1cc(I)ccc1N1C(=O)C2C3c4ccccc4C(CO)(c4ccccc43)C2C1=O.
What is the InChIKey of 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZGPOKZMJMOJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20INO3/c1-14-12-15(27)10-11-20(14)28-24(30)22-21-16-6-2-4-8-18(16)26(13-29,23(22)25(28)31)19-9-5-3-7-17(19)21/h2-12,21-23,29H,13H2,1H3.
What are the key properties of 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 521.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-17-(4-iodo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2857939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).