6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide

C21H26N6O2 — CID 166830311

IUPAC6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide
SMILES[H]/N=C(/c1cccc(N2Cc3c(ccc(OC)c3CN)C2=O)n1)N(/C=N/[H])C(C)CC
InChIInChI=1S/C21H26N6O2/c1-4-13(2)27(12-23)20(24)17-6-5-7-19(25-17)26-11-16-14(21(26)28)8-9-18(29-3)15(16)10-22/h5-9,12-13,23-24H,4,10-11,22H2,1-3H3/b23-12+,24-20-
InChIKeyRLGBNYHLCWNFRN-WDAUCLFTSA-N
MW394.48 g/mol
LogP2.74
Rot. Bonds7

About 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide

6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide (PubChem CID 166830311) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide
PubChem CID166830311
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide
SMILES[H]/N=C(/c1cccc(N2Cc3c(ccc(OC)c3CN)C2=O)n1)N(/C=N/[H])C(C)CC
InChIInChI=1S/C21H26N6O2/c1-4-13(2)27(12-23)20(24)17-6-5-7-19(25-17)26-11-16-14(21(26)28)8-9-18(29-3)15(16)10-22/h5-9,12-13,23-24H,4,10-11,22H2,1-3H3/b23-12+,24-20-
InChIKeyRLGBNYHLCWNFRN-WDAUCLFTSA-N
XLogP2.74
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.74
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 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide?
The IUPAC name of 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide (CID 166830311) is 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide.
What is the SMILES notation for 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide?
The canonical SMILES for 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide is [H]/N=C(/c1cccc(N2Cc3c(ccc(OC)c3CN)C2=O)n1)N(/C=N/[H])C(C)CC.
What is the InChIKey of 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide?
The InChIKey is RLGBNYHLCWNFRN-WDAUCLFTSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-4-13(2)27(12-23)20(24)17-6-5-7-19(25-17)26-11-16-14(21(26)28)8-9-18(29-3)15(16)10-22/h5-9,12-13,23-24H,4,10-11,22H2,1-3H3/b23-12+,24-20-.
What are the key properties of 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide?
6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide has a molecular weight of 394.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(aminomethyl)-6-methoxy-3-oxo-1H-isoindol-2-yl]-N-butan-2-yl-N-methanimidoylpyridine-2-carboximidamide is sourced from PubChem (CID 166830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).