tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate

C21H32N4O2 — CID 69482989

IUPACtert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C=C(n3nc(C(C)(C)C)cc3N)CC=C2C1
InChIInChI=1S/C21H32N4O2/c1-20(2,3)17-12-18(22)25(23-17)16-8-7-15-13-24(10-9-14(15)11-16)19(26)27-21(4,5)6/h7,11-12,14H,8-10,13,22H2,1-6H3
InChIKeyZLAZZZIXNGCHAE-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 69482989) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID69482989
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Nametert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C=C(n3nc(C(C)(C)C)cc3N)CC=C2C1
InChIInChI=1S/C21H32N4O2/c1-20(2,3)17-12-18(22)25(23-17)16-8-7-15-13-24(10-9-14(15)11-16)19(26)27-21(4,5)6/h7,11-12,14H,8-10,13,22H2,1-6H3
InChIKeyZLAZZZIXNGCHAE-UHFFFAOYSA-N
XLogP4.19
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate (CID 69482989) is tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2C=C(n3nc(C(C)(C)C)cc3N)CC=C2C1.
What is the InChIKey of tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZLAZZZIXNGCHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-20(2,3)17-12-18(22)25(23-17)16-8-7-15-13-24(10-9-14(15)11-16)19(26)27-21(4,5)6/h7,11-12,14H,8-10,13,22H2,1-6H3.
What are the key properties of tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-amino-3-tert-butylpyrazol-1-yl)-3,4,4a,7-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69482989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).