tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23N5O2 — CID 58529670

IUPACtert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4c(N)ncnn34)cc2C1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)24-9-8-13-4-5-14(10-15(13)11-24)16-6-7-17-18(21)22-12-23-25(16)17/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyKCEYCMBNEVLJSU-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58529670) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58529670
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Nametert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4c(N)ncnn34)cc2C1
InChIInChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)24-9-8-13-4-5-14(10-15(13)11-24)16-6-7-17-18(21)22-12-23-25(16)17/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22,23)
InChIKeyKCEYCMBNEVLJSU-UHFFFAOYSA-N
XLogP3.27
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529337
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
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177053071
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58529670) is tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4c(N)ncnn34)cc2C1.
What is the InChIKey of tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KCEYCMBNEVLJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2,3)27-19(26)24-9-8-13-4-5-14(10-15(13)11-24)16-6-7-17-18(21)22-12-23-25(16)17/h4-7,10,12H,8-9,11H2,1-3H3,(H2,21,22,23).
What are the key properties of tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).