tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H26N4O5 — CID 152548176

IUPACtert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1OCCC1CN(C(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(25)23-12-14-7-5-6-8-16(14)15(13-23)9-10-28-18-17(24(26)27)11-21-22(18)4/h5-8,11,15H,9-10,12-13H2,1-4H3
InChIKeyYMXSBBOSDKRZFZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 152548176) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID152548176
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1OCCC1CN(C(=O)OC(C)(C)C)Cc2ccccc21
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(25)23-12-14-7-5-6-8-16(14)15(13-23)9-10-28-18-17(24(26)27)11-21-22(18)4/h5-8,11,15H,9-10,12-13H2,1-4H3
InChIKeyYMXSBBOSDKRZFZ-UHFFFAOYSA-N
XLogP3.63
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171648489
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 152548176) is tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1ncc([N+](=O)[O-])c1OCCC1CN(C(=O)OC(C)(C)C)Cc2ccccc21.
What is the InChIKey of tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YMXSBBOSDKRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)29-19(25)23-12-14-7-5-6-8-16(14)15(13-23)9-10-28-18-17(24(26)27)11-21-22(18)4/h5-8,11,15H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 152548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).