4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide

C21H22N4O2 — CID 91890306

IUPAC4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H22N4O2/c1-2-11-22-20(26)16-9-7-15(8-10-16)14-24-12-13-25-19(21(24)27)17-5-3-4-6-18(17)23-25/h2,7-10,12-13H,1,3-6,11,14H2,(H,22,26)
InChIKeyGBKPMYIUZDRUBZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.34
Rot. Bonds5

About 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide

4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 91890306) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID91890306
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H22N4O2/c1-2-11-22-20(26)16-9-7-15(8-10-16)14-24-12-13-25-19(21(24)27)17-5-3-4-6-18(17)23-25/h2,7-10,12-13H,1,3-6,11,14H2,(H,22,26)
InChIKeyGBKPMYIUZDRUBZ-UHFFFAOYSA-N
XLogP2.34
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide (CID 91890306) is 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is GBKPMYIUZDRUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-11-22-20(26)16-9-7-15(8-10-16)14-24-12-13-25-19(21(24)27)17-5-3-4-6-18(17)23-25/h2,7-10,12-13H,1,3-6,11,14H2,(H,22,26).
What are the key properties of 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide?
4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 91890306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).