tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane

C22H32N4O5 — CID 145479656

IUPACtert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane
SMILESCC.COCC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C20H26N4O5.C2H6/c1-20(2,3)29-19(25)22-10-11-23(14(12-22)13-28-4)18-16-6-5-7-17(24(26)27)15(16)8-9-21-18;1-2/h5-9,14H,10-13H2,1-4H3;1-2H3
InChIKeyADEAJQPVKPBEIJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane

tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane (PubChem CID 145479656) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane
PubChem CID145479656
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane
SMILESCC.COCC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C20H26N4O5.C2H6/c1-20(2,3)29-19(25)22-10-11-23(14(12-22)13-28-4)18-16-6-5-7-17(24(26)27)15(16)8-9-21-18;1-2/h5-9,14H,10-13H2,1-4H3;1-2H3
InChIKeyADEAJQPVKPBEIJ-UHFFFAOYSA-N
XLogP4.24
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.24
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'}

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Related Compounds

tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171095296
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate
CID 71068302
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
CID 169205520
CID 169205520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane (CID 145479656) is tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane is CC.COCC1CN(C(=O)OC(C)(C)C)CCN1c1nccc2c([N+](=O)[O-])cccc12.
What is the InChIKey of tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane?
The InChIKey is ADEAJQPVKPBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5.C2H6/c1-20(2,3)29-19(25)22-10-11-23(14(12-22)13-28-4)18-16-6-5-7-17(24(26)27)15(16)8-9-21-18;1-2/h5-9,14H,10-13H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane?
tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane has a molecular weight of 432.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethyl)-4-(5-nitroisoquinolin-1-yl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 145479656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).