1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide

C21H23N5O2 — CID 74423575

IUPAC1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide
SMILESCc1cn(-c2ccc3c(N)ncc(C(N)=NO)c3c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23N5O2/c1-11-10-26(16-7-21(2,3)8-17(27)18(11)16)12-4-5-13-14(6-12)15(20(23)25-28)9-24-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,24)(H2,23,25)
InChIKeyPNCOSGWBGXXVHE-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.17
Rot. Bonds2

About 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide

1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide (PubChem CID 74423575) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide.

Molecular Properties

Compound Name1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide
PubChem CID74423575
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide
SMILESCc1cn(-c2ccc3c(N)ncc(C(N)=NO)c3c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H23N5O2/c1-11-10-26(16-7-21(2,3)8-17(27)18(11)16)12-4-5-13-14(6-12)15(20(23)25-28)9-24-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,24)(H2,23,25)
InChIKeyPNCOSGWBGXXVHE-UHFFFAOYSA-N
XLogP3.17
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.17
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide?
The IUPAC name of 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide (CID 74423575) is 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide.
What is the SMILES notation for 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide?
The canonical SMILES for 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide is Cc1cn(-c2ccc3c(N)ncc(C(N)=NO)c3c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide?
The InChIKey is PNCOSGWBGXXVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-11-10-26(16-7-21(2,3)8-17(27)18(11)16)12-4-5-13-14(6-12)15(20(23)25-28)9-24-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,24)(H2,23,25).
What are the key properties of 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide?
1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide has a molecular weight of 377.45 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N'-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboximidamide is sourced from PubChem (CID 74423575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).