tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline

C30H36N4O2 — CID 161247288

IUPACtert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc(C4CC4)nc3)ccc2C1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H25N3O2.C9H11N/c1-21(2,3)26-20(25)24-9-8-16-10-15(6-7-17(16)13-24)18-11-22-19(23-12-18)14-4-5-14;1-2-4-9-7-10-6-5-8(9)3-1/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3;1-4,10H,5-7H2
InChIKeyVAUODDFNIQAAJF-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline

tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline (PubChem CID 161247288) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Nametert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
PubChem CID161247288
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Nametert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc(C4CC4)nc3)ccc2C1.c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H25N3O2.C9H11N/c1-21(2,3)26-20(25)24-9-8-16-10-15(6-7-17(16)13-24)18-11-22-19(23-12-18)14-4-5-14;1-2-4-9-7-10-6-5-8(9)3-1/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3;1-4,10H,5-7H2
InChIKeyVAUODDFNIQAAJF-UHFFFAOYSA-N
XLogP5.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
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
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
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 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 141468048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline (CID 161247288) is tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc(C4CC4)nc3)ccc2C1.c1ccc2c(c1)CCNC2.
What is the InChIKey of tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VAUODDFNIQAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C9H11N/c1-21(2,3)26-20(25)24-9-8-16-10-15(6-7-17(16)13-24)18-11-22-19(23-12-18)14-4-5-14;1-2-4-9-7-10-6-5-8(9)3-1/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3;1-4,10H,5-7H2.
What are the key properties of tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline?
tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 484.64 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 161247288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).