2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide

C26H23IN4O4 — CID 170339448

IUPAC2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c3c(ccnc13)N(C1CCC(=O)N(I)C1=O)C2=O)c1ccccc1
InChIInChI=1S/C26H23IN4O4/c1-14(2)22(15-6-4-3-5-7-15)29-24(33)17-9-8-16-21-18(12-13-28-23(17)21)30(25(16)34)19-10-11-20(32)31(27)26(19)35/h3-9,12-14,19,22H,10-11H2,1-2H3,(H,29,33)
InChIKeyMXFHWKKOFQENFK-UHFFFAOYSA-N
MW582.40 g/mol
LogP4.19
Rot. Bonds5

About 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide

2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide (PubChem CID 170339448) has the molecular formula C26H23IN4O4 and a molecular weight of 582.40 g/mol. Its IUPAC name is 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide.

Molecular Properties

Compound Name2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide
PubChem CID170339448
Molecular FormulaC26H23IN4O4
Molecular Weight582.40 g/mol
Exact Mass582.08
IUPAC Name2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c3c(ccnc13)N(C1CCC(=O)N(I)C1=O)C2=O)c1ccccc1
InChIInChI=1S/C26H23IN4O4/c1-14(2)22(15-6-4-3-5-7-15)29-24(33)17-9-8-16-21-18(12-13-28-23(17)21)30(25(16)34)19-10-11-20(32)31(27)26(19)35/h3-9,12-14,19,22H,10-11H2,1-2H3,(H,29,33)
InChIKeyMXFHWKKOFQENFK-UHFFFAOYSA-N
XLogP4.19
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide?
The IUPAC name of 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide (CID 170339448) is 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide.
What is the SMILES notation for 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide?
The canonical SMILES for 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide is CC(C)C(NC(=O)c1ccc2c3c(ccnc13)N(C1CCC(=O)N(I)C1=O)C2=O)c1ccccc1.
What is the InChIKey of 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide?
The InChIKey is MXFHWKKOFQENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IN4O4/c1-14(2)22(15-6-4-3-5-7-15)29-24(33)17-9-8-16-21-18(12-13-28-23(17)21)30(25(16)34)19-10-11-20(32)31(27)26(19)35/h3-9,12-14,19,22H,10-11H2,1-2H3,(H,29,33).
What are the key properties of 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide?
2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide has a molecular weight of 582.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodo-2,6-dioxopiperidin-3-yl)-N-(2-methyl-1-phenylpropyl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-7-carboxamide is sourced from PubChem (CID 170339448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).