3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

C20H22IN7O2 — CID 172625210

IUPAC3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(I)ccn1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C20H22IN7O2/c1-25-5-6-28-17(25)15(10-23-28)18(29)27-11-20(12-27)8-14(9-20)26(2)19(30)24-16-7-13(21)3-4-22-16/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,22,24,30)
InChIKeyRNJUHRUFOSYRRY-UHFFFAOYSA-N
MW519.35 g/mol
LogP2.44
Rot. Bonds3

About 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625210) has the molecular formula C20H22IN7O2 and a molecular weight of 519.35 g/mol. Its IUPAC name is 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID172625210
Molecular FormulaC20H22IN7O2
Molecular Weight519.35 g/mol
Exact Mass519.09
IUPAC Name3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(I)ccn1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C20H22IN7O2/c1-25-5-6-28-17(25)15(10-23-28)18(29)27-11-20(12-27)8-14(9-20)26(2)19(30)24-16-7-13(21)3-4-22-16/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,22,24,30)
InChIKeyRNJUHRUFOSYRRY-UHFFFAOYSA-N
XLogP2.44
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625210) is 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.
What is the SMILES notation for 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is CN(C(=O)Nc1cc(I)ccn1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2.
What is the InChIKey of 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is RNJUHRUFOSYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN7O2/c1-25-5-6-28-17(25)15(10-23-28)18(29)27-11-20(12-27)8-14(9-20)26(2)19(30)24-16-7-13(21)3-4-22-16/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,22,24,30).
What are the key properties of 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 519.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).