2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide

C28H23IN8O2 — CID 11028588

IUPAC2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIInChI=1S/C28H23IN8O2/c29-20-8-10-21(11-9-20)32-24(38)17-39-22-12-6-19(7-13-22)25-33-27-23-16-31-36(15-14-18-4-2-1-3-5-18)26(23)34-28(30)37(27)35-25/h1-13,16H,14-15,17H2,(H2,30,34)(H,32,38)
InChIKeyXLBXRUMMNFWOOC-UHFFFAOYSA-N
MW630.45 g/mol
LogP4.59
Rot. Bonds8

About 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide

2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide (PubChem CID 11028588) has the molecular formula C28H23IN8O2 and a molecular weight of 630.45 g/mol. Its IUPAC name is 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide
PubChem CID11028588
Molecular FormulaC28H23IN8O2
Molecular Weight630.45 g/mol
Exact Mass630.10
IUPAC Name2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide
SMILESNc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12
InChIInChI=1S/C28H23IN8O2/c29-20-8-10-21(11-9-20)32-24(38)17-39-22-12-6-19(7-13-22)25-33-27-23-16-31-36(15-14-18-4-2-1-3-5-18)26(23)34-28(30)37(27)35-25/h1-13,16H,14-15,17H2,(H2,30,34)(H,32,38)
InChIKeyXLBXRUMMNFWOOC-UHFFFAOYSA-N
XLogP4.59
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide (CID 11028588) is 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide is Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)nn12.
What is the InChIKey of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide?
The InChIKey is XLBXRUMMNFWOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23IN8O2/c29-20-8-10-21(11-9-20)32-24(38)17-39-22-12-6-19(7-13-22)25-33-27-23-16-31-36(15-14-18-4-2-1-3-5-18)26(23)34-28(30)37(27)35-25/h1-13,16H,14-15,17H2,(H2,30,34)(H,32,38).
What are the key properties of 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide?
2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide has a molecular weight of 630.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 11028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).