tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H22N4O2 — CID 138571180

IUPACtert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1cc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)nn1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-8-7-12-5-6-13(9-14(12)10-21)15-11-20(4)19-18-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyTZIPHROLFHXYGO-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138571180) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID138571180
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCn1cc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)nn1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-8-7-12-5-6-13(9-14(12)10-21)15-11-20(4)19-18-15/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyTZIPHROLFHXYGO-UHFFFAOYSA-N
XLogP2.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138571180) is tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1cc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)nn1.
What is the InChIKey of tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is TZIPHROLFHXYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-8-7-12-5-6-13(9-14(12)10-21)15-11-20(4)19-18-15/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138571180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).