(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20INO2 — CID 1376096

IUPAC(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C)c2ccccc21
InChIInChI=1S/C26H20INO2/c1-14-13-15(27)11-12-20(14)28-24(29)22-21-16-7-3-5-9-18(16)26(2,23(22)25(28)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21?,22-,23-,26?/m0/s1
InChIKeyHVPWELQBHMGCFA-ZQFKLAOWSA-N
MW505.36 g/mol
LogP5.17
Rot. Bonds1

About (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1376096) has the molecular formula C26H20INO2 and a molecular weight of 505.36 g/mol. Its IUPAC name is (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 Name(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID1376096
Molecular FormulaC26H20INO2
Molecular Weight505.36 g/mol
Exact Mass505.05
IUPAC Name(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C)c2ccccc21
InChIInChI=1S/C26H20INO2/c1-14-13-15(27)11-12-20(14)28-24(29)22-21-16-7-3-5-9-18(16)26(2,23(22)25(28)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21?,22-,23-,26?/m0/s1
InChIKeyHVPWELQBHMGCFA-ZQFKLAOWSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1376096) is (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C)c2ccccc21.
What is the InChIKey of (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 HVPWELQBHMGCFA-ZQFKLAOWSA-N. The full InChI is InChI=1S/C26H20INO2/c1-14-13-15(27)11-12-20(14)28-24(29)22-21-16-7-3-5-9-18(16)26(2,23(22)25(28)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21?,22-,23-,26?/m0/s1.
What are the key properties of (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 505.36 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-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 1376096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).