2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide

C27H32N6O3 — CID 10141105

IUPAC2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)n(CC)c2c1
InChIInChI=1S/C27H32N6O3/c1-3-32-20(12-18-4-5-19(27(29)30)13-24(18)32)15-33-23-7-6-22(14-25(23)35-16-26(33)34)36-21-8-10-31(11-9-21)17(2)28/h4-7,12-14,21,28H,3,8-11,15-16H2,1-2H3,(H3,29,30)/b28-17+
InChIKeyYTHGWGKRZLUTAJ-OGLMXYFKSA-N
MW488.59 g/mol
LogP3.71
Rot. Bonds6

About 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide

2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide (PubChem CID 10141105) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
PubChem CID10141105
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)n(CC)c2c1
InChIInChI=1S/C27H32N6O3/c1-3-32-20(12-18-4-5-19(27(29)30)13-24(18)32)15-33-23-7-6-22(14-25(23)35-16-26(33)34)36-21-8-10-31(11-9-21)17(2)28/h4-7,12-14,21,28H,3,8-11,15-16H2,1-2H3,(H3,29,30)/b28-17+
InChIKeyYTHGWGKRZLUTAJ-OGLMXYFKSA-N
XLogP3.71
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide (CID 10141105) is 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)n(CC)c2c1.
What is the InChIKey of 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide?
The InChIKey is YTHGWGKRZLUTAJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-3-32-20(12-18-4-5-19(27(29)30)13-24(18)32)15-33-23-7-6-22(14-25(23)35-16-26(33)34)36-21-8-10-31(11-9-21)17(2)28/h4-7,12-14,21,28H,3,8-11,15-16H2,1-2H3,(H3,29,30)/b28-17+.
What are the key properties of 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide?
2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide has a molecular weight of 488.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 10141105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).