tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

C22H29N5O4 — CID 171787632

IUPACtert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H29N5O4/c1-13-18(16-7-8-17-15(19(16)28)9-11-30-17)25-26-20(23-13)24-14-6-5-10-27(12-14)21(29)31-22(2,3)4/h7-8,14,28H,5-6,9-12H2,1-4H3,(H,23,24,26)/t14-/m1/s1
InChIKeyIICJZZSHJBSZTH-CQSZACIVSA-N
MW427.51 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 171787632) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID171787632
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C22H29N5O4/c1-13-18(16-7-8-17-15(19(16)28)9-11-30-17)25-26-20(23-13)24-14-6-5-10-27(12-14)21(29)31-22(2,3)4/h7-8,14,28H,5-6,9-12H2,1-4H3,(H,23,24,26)/t14-/m1/s1
InChIKeyIICJZZSHJBSZTH-CQSZACIVSA-N
XLogP3.30
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
CID 178036828
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
CID 171787638
trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 178036831
cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 178036840
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
tert-butyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]piperidine-1-carboxylate
CID 113261588
tert-butyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]piperidine-1-carboxylate
CID 155388543
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl (3R)-3-[[4-(2-methoxy-6-methyl-3-pyridinyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151464
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 171787632) is tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is Cc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is IICJZZSHJBSZTH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-13-18(16-7-8-17-15(19(16)28)9-11-30-17)25-26-20(23-13)24-14-6-5-10-27(12-14)21(29)31-22(2,3)4/h7-8,14,28H,5-6,9-12H2,1-4H3,(H,23,24,26)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).