N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide

C21H29N5O2 — CID 45184719

IUPACN-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)NCCCn1ncc2ccccc21
InChIInChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-23-21(28)19(25)14-20(27)22-9-5-11-26-18-7-4-3-6-17(18)15-24-26/h3-4,6-8,15,19H,5,9-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyAMBMLEJDEVDEFN-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.70
Rot. Bonds8

About N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide

N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide (PubChem CID 45184719) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide
PubChem CID45184719
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)NCCCn1ncc2ccccc21
InChIInChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-23-21(28)19(25)14-20(27)22-9-5-11-26-18-7-4-3-6-17(18)15-24-26/h3-4,6-8,15,19H,5,9-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyAMBMLEJDEVDEFN-UHFFFAOYSA-N
XLogP1.70
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide (CID 45184719) is N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide is CC(C)=CCN1CCNC(=O)C1CC(=O)NCCCn1ncc2ccccc21.
What is the InChIKey of N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide?
The InChIKey is AMBMLEJDEVDEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(2)8-12-25-13-10-23-21(28)19(25)14-20(27)22-9-5-11-26-18-7-4-3-6-17(18)15-24-26/h3-4,6-8,15,19H,5,9-14H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide?
N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 45184719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).