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

C21H22N4O3 — CID 59213803

IUPAC1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide
SMILESCc1cn(-c2ccc3c(N)ncc(C(=O)NO)c3c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H22N4O3/c1-11-10-25(16-7-21(2,3)8-17(26)18(11)16)12-4-5-13-14(6-12)15(20(27)24-28)9-23-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyHUWIZJXKIKTFAZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.19
Rot. Bonds2

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

1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide (PubChem CID 59213803) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide
PubChem CID59213803
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide
SMILESCc1cn(-c2ccc3c(N)ncc(C(=O)NO)c3c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H22N4O3/c1-11-10-25(16-7-21(2,3)8-17(26)18(11)16)12-4-5-13-14(6-12)15(20(27)24-28)9-23-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,23)(H,24,27)
InChIKeyHUWIZJXKIKTFAZ-UHFFFAOYSA-N
XLogP3.19
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-carboxamide?
The IUPAC name of 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide (CID 59213803) is 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide is Cc1cn(-c2ccc3c(N)ncc(C(=O)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-carboxamide?
The InChIKey is HUWIZJXKIKTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-11-10-25(16-7-21(2,3)8-17(26)18(11)16)12-4-5-13-14(6-12)15(20(27)24-28)9-23-19(13)22/h4-6,9-10,28H,7-8H2,1-3H3,(H2,22,23)(H,24,27).
What are the key properties of 1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide?
1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.19, 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-carboxamide is sourced from PubChem (CID 59213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).