tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate

C25H32N2O6 — CID 87975131

IUPACtert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)OOC(C)(C)C)CC2
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-32-24(29)26-20(13-17-9-7-6-8-10-17)23(28)27-12-11-18-14-21(30-4)22(31-5)15-19(18)16-27/h6-10,14-15,20H,11-13,16H2,1-5H3,(H,26,29)
InChIKeyRMJTXDRPSCFPRX-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate

tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate (PubChem CID 87975131) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate.

Molecular Properties

Compound Nametert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
PubChem CID87975131
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)OOC(C)(C)C)CC2
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-32-24(29)26-20(13-17-9-7-6-8-10-17)23(28)27-12-11-18-14-21(30-4)22(31-5)15-19(18)16-27/h6-10,14-15,20H,11-13,16H2,1-5H3,(H,26,29)
InChIKeyRMJTXDRPSCFPRX-UHFFFAOYSA-N
XLogP3.66
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73256951
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 3318101
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate?
The IUPAC name of tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate (CID 87975131) is tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate.
What is the SMILES notation for tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate?
The canonical SMILES for tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate is COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)OOC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate?
The InChIKey is RMJTXDRPSCFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-32-24(29)26-20(13-17-9-7-6-8-10-17)23(28)27-12-11-18-14-21(30-4)22(31-5)15-19(18)16-27/h6-10,14-15,20H,11-13,16H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate?
tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate has a molecular weight of 456.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate is sourced from PubChem (CID 87975131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).