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

C27H36N6O3 — CID 58074242

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1
InChIInChI=1S/C27H36N6O3/c1-30-15-17-32(18-16-30)27(35)33(14-6-4-3-5-7-26(34)29-36)24-11-8-21(9-12-24)22-10-13-25-23(19-22)20-28-31(25)2/h8-13,19-20,36H,3-7,14-18H2,1-2H3,(H,29,34)
InChIKeyVQGKHRUQIUGOKR-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.87
Rot. Bonds9

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

N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide (PubChem CID 58074242) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
PubChem CID58074242
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1
InChIInChI=1S/C27H36N6O3/c1-30-15-17-32(18-16-30)27(35)33(14-6-4-3-5-7-26(34)29-36)24-11-8-21(9-12-24)22-10-13-25-23(19-22)20-28-31(25)2/h8-13,19-20,36H,3-7,14-18H2,1-2H3,(H,29,34)
InChIKeyVQGKHRUQIUGOKR-UHFFFAOYSA-N
XLogP3.87
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.87
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 N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide (CID 58074242) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide is CN1CCN(C(=O)N(CCCCCCC(=O)NO)c2ccc(-c3ccc4c(cnn4C)c3)cc2)CC1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is VQGKHRUQIUGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-30-15-17-32(18-16-30)27(35)33(14-6-4-3-5-7-26(34)29-36)24-11-8-21(9-12-24)22-10-13-25-23(19-22)20-28-31(25)2/h8-13,19-20,36H,3-7,14-18H2,1-2H3,(H,29,34).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-methyl-N-[4-(1-methylindazol-5-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58074242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).