tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide

C23H31BrN2O4 — CID 161430493

IUPACtert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1.Oc1ccc2c(c1)CCNC2
InChIInChI=1S/C14H19NO3.C9H11NO.BrH/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15;11-9-2-1-8-6-10-4-3-7(8)5-9;/h4-5,8,16H,6-7,9H2,1-3H3;1-2,5,10-11H,3-4,6H2;1H
InChIKeyVXYDWDLYCSVQBU-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.30
Rot. Bonds

About tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide

tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide (PubChem CID 161430493) has the molecular formula C23H31BrN2O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
PubChem CID161430493
Molecular FormulaC23H31BrN2O4
Molecular Weight479.42 g/mol
Exact Mass478.15
IUPAC Nametert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1.Oc1ccc2c(c1)CCNC2
InChIInChI=1S/C14H19NO3.C9H11NO.BrH/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15;11-9-2-1-8-6-10-4-3-7(8)5-9;/h4-5,8,16H,6-7,9H2,1-3H3;1-2,5,10-11H,3-4,6H2;1H
InChIKeyVXYDWDLYCSVQBU-UHFFFAOYSA-N
XLogP4.30
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
CID 161247288
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
CID 143416855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide?
The IUPAC name of tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide (CID 161430493) is tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide.
What is the SMILES notation for tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide?
The canonical SMILES for tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide is Br.CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1.Oc1ccc2c(c1)CCNC2.
What is the InChIKey of tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide?
The InChIKey is VXYDWDLYCSVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C9H11NO.BrH/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15;11-9-2-1-8-6-10-4-3-7(8)5-9;/h4-5,8,16H,6-7,9H2,1-3H3;1-2,5,10-11H,3-4,6H2;1H.
What are the key properties of tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide?
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide has a molecular weight of 479.42 g/mol, XLogP of 4.30, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide is sourced from PubChem (CID 161430493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).