3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide

C40H50IN15O8 — CID 157180062

IUPAC3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide
SMILESC=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.NC(=O)Cc1cn[nH]c1
InChIInChI=1S/C14H17N5O3.C12H15N5O2.C9H11IN2O2.C5H7N3O/c1-2-3-22-19-12-5-11(8-17(9-12)14(19)21)18-7-10(6-16-18)4-13(15)20;1-15-9-3-10(7-16(6-9)12(15)19)17-5-8(4-14-17)2-11(13)18;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;6-5(9)1-4-2-7-8-3-4/h2,5-7,12H,1,3-4,8-9H2,(H2,15,20);3-5,9H,2,6-7H2,1H3,(H2,13,18);2,4,8H,1,3,5-6H2;2-3H,1H2,(H2,6,9)(H,7,8)
InChIKeyAOLVBLSQKIPRBJ-UHFFFAOYSA-N
MW995.84 g/mol
LogP0.47
Rot. Bonds14

About 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide

3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide (PubChem CID 157180062) has the molecular formula C40H50IN15O8 and a molecular weight of 995.84 g/mol. Its IUPAC name is 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound Name3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide
PubChem CID157180062
Molecular FormulaC40H50IN15O8
Molecular Weight995.84 g/mol
Exact Mass995.30
IUPAC Name3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide
SMILESC=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.NC(=O)Cc1cn[nH]c1
InChIInChI=1S/C14H17N5O3.C12H15N5O2.C9H11IN2O2.C5H7N3O/c1-2-3-22-19-12-5-11(8-17(9-12)14(19)21)18-7-10(6-16-18)4-13(15)20;1-15-9-3-10(7-16(6-9)12(15)19)17-5-8(4-14-17)2-11(13)18;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;6-5(9)1-4-2-7-8-3-4/h2,5-7,12H,1,3-4,8-9H2,(H2,15,20);3-5,9H,2,6-7H2,1H3,(H2,13,18);2,4,8H,1,3,5-6H2;2-3H,1H2,(H2,6,9)(H,7,8)
InChIKeyAOLVBLSQKIPRBJ-UHFFFAOYSA-N
XLogP0.47
TPSA282.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.84
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide?
The IUPAC name of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide (CID 157180062) is 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide?
The canonical SMILES for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide is C=CCON1C(=O)N2CC(I)=CC1C2.C=CCON1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.CN1C(=O)N2CC(n3cc(CC(N)=O)cn3)=CC1C2.NC(=O)Cc1cn[nH]c1.
What is the InChIKey of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide?
The InChIKey is AOLVBLSQKIPRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.C12H15N5O2.C9H11IN2O2.C5H7N3O/c1-2-3-22-19-12-5-11(8-17(9-12)14(19)21)18-7-10(6-16-18)4-13(15)20;1-15-9-3-10(7-16(6-9)12(15)19)17-5-8(4-14-17)2-11(13)18;1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13;6-5(9)1-4-2-7-8-3-4/h2,5-7,12H,1,3-4,8-9H2,(H2,15,20);3-5,9H,2,6-7H2,1H3,(H2,13,18);2,4,8H,1,3,5-6H2;2-3H,1H2,(H2,6,9)(H,7,8).
What are the key properties of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide?
3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide has a molecular weight of 995.84 g/mol, XLogP of 0.47, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one;2-[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]acetamide;2-(1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 157180062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).