4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide

C19H27IN6O2 — CID 156527999

IUPAC4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
SMILESC=CNC(=O)CCC(C)N1Cc2cc(NC3CC(I)NC(N)N3)ccc2C1=O
InChIInChI=1S/C19H27IN6O2/c1-3-22-17(27)7-4-11(2)26-10-12-8-13(5-6-14(12)18(26)28)23-16-9-15(20)24-19(21)25-16/h3,5-6,8,11,15-16,19,23-25H,1,4,7,9-10,21H2,2H3,(H,22,27)
InChIKeyRPUUCECULDEBCU-UHFFFAOYSA-N
MW498.37 g/mol
LogP1.40
Rot. Bonds7

About 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide

4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide (PubChem CID 156527999) has the molecular formula C19H27IN6O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide.

Molecular Properties

Compound Name4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
PubChem CID156527999
Molecular FormulaC19H27IN6O2
Molecular Weight498.37 g/mol
Exact Mass498.12
IUPAC Name4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
SMILESC=CNC(=O)CCC(C)N1Cc2cc(NC3CC(I)NC(N)N3)ccc2C1=O
InChIInChI=1S/C19H27IN6O2/c1-3-22-17(27)7-4-11(2)26-10-12-8-13(5-6-14(12)18(26)28)23-16-9-15(20)24-19(21)25-16/h3,5-6,8,11,15-16,19,23-25H,1,4,7,9-10,21H2,2H3,(H,22,27)
InChIKeyRPUUCECULDEBCU-UHFFFAOYSA-N
XLogP1.40
TPSA111.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The IUPAC name of 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide (CID 156527999) is 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide.
What is the SMILES notation for 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The canonical SMILES for 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide is C=CNC(=O)CCC(C)N1Cc2cc(NC3CC(I)NC(N)N3)ccc2C1=O.
What is the InChIKey of 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The InChIKey is RPUUCECULDEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IN6O2/c1-3-22-17(27)7-4-11(2)26-10-12-8-13(5-6-14(12)18(26)28)23-16-9-15(20)24-19(21)25-16/h3,5-6,8,11,15-16,19,23-25H,1,4,7,9-10,21H2,2H3,(H,22,27).
What are the key properties of 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide has a molecular weight of 498.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide is sourced from PubChem (CID 156527999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).