(15S,19R)-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 1376097

IUPAC(15S,19R)-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]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O
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?/m1/s1
InChIKeyHVPWELQBHMGCFA-QQNJPBSNSA-N
MW505.36 g/mol
LogP5.17
Rot. Bonds1

About (15S,19R)-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

(15S,19R)-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 1376097) has the molecular formula C26H20INO2 and a molecular weight of 505.36 g/mol. Its IUPAC name is (15S,19R)-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(15S,19R)-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 CID1376097
Molecular FormulaC26H20INO2
Molecular Weight505.36 g/mol
Exact Mass505.05
IUPAC Name(15S,19R)-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]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O
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?/m1/s1
InChIKeyHVPWELQBHMGCFA-QQNJPBSNSA-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 (15S,19R)-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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Related Compounds

(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
17-(2,4-dimethylphenyl)-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 2836791
(15S,19S)-17-(3-iodophenyl)-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 1318107
17-(2,4-dimethoxyphenyl)-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 5174158
(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-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 163150619
(15R,19S)-17-(4-chloro-2-nitrophenyl)-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 40843937
(15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 92846996
(15S,19S)-1-bromo-17-(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 2272955
(15S,19S)-17-(3-fluorophenyl)-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 1070621
(15R,19R)-1,17-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316799
ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2891774
(15R,19S)-17-(2,4-dimethylphenyl)-1-(phenyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 27042957

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-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 (15S,19R)-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 1376097) is (15S,19R)-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 (15S,19R)-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 (15S,19R)-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]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O.
What is the InChIKey of (15S,19R)-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-QQNJPBSNSA-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?/m1/s1.
What are the key properties of (15S,19R)-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?
(15S,19R)-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 (15S,19R)-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 1376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).