1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea

C24H28IN3O — CID 44626534

IUPAC1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13
InChIInChI=1S/C24H28IN3O/c1-28-13-12-24-11-3-2-4-20(24)22(28)14-16-5-8-19(15-21(16)24)27-23(29)26-18-9-6-17(25)7-10-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H2,26,27,29)/t20-,22+,24+/m0/s1
InChIKeyPNKGWKXKIPIROR-BGWNEDDSSA-N
MW501.41 g/mol
LogP5.62
Rot. Bonds2

About 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea

1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea (PubChem CID 44626534) has the molecular formula C24H28IN3O and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
PubChem CID44626534
Molecular FormulaC24H28IN3O
Molecular Weight501.41 g/mol
Exact Mass501.13
IUPAC Name1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13
InChIInChI=1S/C24H28IN3O/c1-28-13-12-24-11-3-2-4-20(24)22(28)14-16-5-8-19(15-21(16)24)27-23(29)26-18-9-6-17(25)7-10-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H2,26,27,29)/t20-,22+,24+/m0/s1
InChIKeyPNKGWKXKIPIROR-BGWNEDDSSA-N
XLogP5.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The IUPAC name of 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea (CID 44626534) is 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The canonical SMILES for 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13.
What is the InChIKey of 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
The InChIKey is PNKGWKXKIPIROR-BGWNEDDSSA-N. The full InChI is InChI=1S/C24H28IN3O/c1-28-13-12-24-11-3-2-4-20(24)22(28)14-16-5-8-19(15-21(16)24)27-23(29)26-18-9-6-17(25)7-10-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H2,26,27,29)/t20-,22+,24+/m0/s1.
What are the key properties of 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea?
1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea has a molecular weight of 501.41 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea is sourced from PubChem (CID 44626534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).