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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-carboxamide
CID 17173082
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[3-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)propyl]carbamate
CID 153367840
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
tert-butyl N-[2-[[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]benzoyl]amino]phenyl]carbamate
CID 145482017

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).