tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate

C25H33N3O4S — CID 59826012

IUPACtert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)32-24(29)27-16-14-26(15-17-27)18-20-8-10-23(11-9-20)33(30,31)28-13-12-21-6-4-5-7-22(21)19-28/h4-11H,12-19H2,1-3H3
InChIKeyQCMZAWQTOUXWIC-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 59826012) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID59826012
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)32-24(29)27-16-14-26(15-17-27)18-20-8-10-23(11-9-20)33(30,31)28-13-12-21-6-4-5-7-22(21)19-28/h4-11H,12-19H2,1-3H3
InChIKeyQCMZAWQTOUXWIC-UHFFFAOYSA-N
XLogP3.49
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
CID 145471447
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate
CID 139834165
phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
CID 162140089
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]morpholine
CID 71063992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate (CID 59826012) is tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QCMZAWQTOUXWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(2,3)32-24(29)27-16-14-26(15-17-27)18-20-8-10-23(11-9-20)33(30,31)28-13-12-21-6-4-5-7-22(21)19-28/h4-11H,12-19H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59826012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).