4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide

C28H38N6O3 — CID 58074142

IUPAC4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1
InChIInChI=1S/C28H38N6O3/c1-3-32-16-18-33(19-17-32)28(36)34(15-7-5-4-6-8-27(35)30-37)25-12-9-22(10-13-25)23-11-14-26-24(20-23)21-29-31(26)2/h9-14,20-21,37H,3-8,15-19H2,1-2H3,(H,30,35)
InChIKeyALUQVIYBXGZJEA-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.26
Rot. Bonds10

About 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide

4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide (PubChem CID 58074142) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
PubChem CID58074142
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1
InChIInChI=1S/C28H38N6O3/c1-3-32-16-18-33(19-17-32)28(36)34(15-7-5-4-6-8-27(35)30-37)25-12-9-22(10-13-25)23-11-14-26-24(20-23)21-29-31(26)2/h9-14,20-21,37H,3-8,15-19H2,1-2H3,(H,30,35)
InChIKeyALUQVIYBXGZJEA-UHFFFAOYSA-N
XLogP4.26
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide (CID 58074142) is 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide is CCN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1.
What is the InChIKey of 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is ALUQVIYBXGZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-3-32-16-18-33(19-17-32)28(36)34(15-7-5-4-6-8-27(35)30-37)25-12-9-22(10-13-25)23-11-14-26-24(20-23)21-29-31(26)2/h9-14,20-21,37H,3-8,15-19H2,1-2H3,(H,30,35).
What are the key properties of 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[7-(hydroxyamino)-7-oxoheptyl]-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).