tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate

C21H28N4O3 — CID 121433125

IUPACtert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(c2nccc3ccccc23)CC1=O
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-10-6-12-24-13-14-25(15-18(24)26)19-17-8-5-4-7-16(17)9-11-22-19/h4-5,7-9,11H,6,10,12-15H2,1-3H3,(H,23,27)
InChIKeyDOSOFQGACAEQHX-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate

tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate (PubChem CID 121433125) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate
PubChem CID121433125
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(c2nccc3ccccc23)CC1=O
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-10-6-12-24-13-14-25(15-18(24)26)19-17-8-5-4-7-16(17)9-11-22-19/h4-5,7-9,11H,6,10,12-15H2,1-3H3,(H,23,27)
InChIKeyDOSOFQGACAEQHX-UHFFFAOYSA-N
XLogP2.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate (CID 121433125) is tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(c2nccc3ccccc23)CC1=O.
What is the InChIKey of tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate?
The InChIKey is DOSOFQGACAEQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)28-20(27)23-10-6-12-24-13-14-25(15-18(24)26)19-17-8-5-4-7-16(17)9-11-22-19/h4-5,7-9,11H,6,10,12-15H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate?
tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-isoquinolin-1-yl-2-oxopiperazin-1-yl)propyl]carbamate is sourced from PubChem (CID 121433125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).