tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate

C22H31N3O5 — CID 67646561

IUPACtert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate
SMILESCCCC(=O)ON1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C22H31N3O5/c1-5-6-19(26)30-25-10-9-16-7-8-17(15-18(16)20(25)27)23-11-13-24(14-12-23)21(28)29-22(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyMKRDBWBMTHSDEL-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate

tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate (PubChem CID 67646561) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate
PubChem CID67646561
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate
SMILESCCCC(=O)ON1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O
InChIInChI=1S/C22H31N3O5/c1-5-6-19(26)30-25-10-9-16-7-8-17(15-18(16)20(25)27)23-11-13-24(14-12-23)21(28)29-22(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyMKRDBWBMTHSDEL-UHFFFAOYSA-N
XLogP3.00
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
CID 86751218
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
(3S)-3-[[2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid
CID 10743472
tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 118105671
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
CID 141447741
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate (CID 67646561) is tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate is CCCC(=O)ON1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O.
What is the InChIKey of tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate?
The InChIKey is MKRDBWBMTHSDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-5-6-19(26)30-25-10-9-16-7-8-17(15-18(16)20(25)27)23-11-13-24(14-12-23)21(28)29-22(2,3)4/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-butanoyloxy-1-oxo-3,4-dihydroisoquinolin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67646561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).