tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H31N5O2 — CID 141404539

IUPACtert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN[C@@H]2C1CCc2cc(-n3nccn3)ccc21
InChIInChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)27-12-8-23(9-13-27)15-24-20(23)19-6-4-16-14-17(5-7-18(16)19)28-25-10-11-26-28/h5,7,10-11,14,19-20,24H,4,6,8-9,12-13,15H2,1-3H3/t19?,20-/m1/s1
InChIKeyKYADCNBPSCYLLL-GFOWMXPYSA-N
MW409.53 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 141404539) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID141404539
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Nametert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN[C@@H]2C1CCc2cc(-n3nccn3)ccc21
InChIInChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)27-12-8-23(9-13-27)15-24-20(23)19-6-4-16-14-17(5-7-18(16)19)28-25-10-11-26-28/h5,7,10-11,14,19-20,24H,4,6,8-9,12-13,15H2,1-3H3/t19?,20-/m1/s1
InChIKeyKYADCNBPSCYLLL-GFOWMXPYSA-N
XLogP3.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 141404539) is tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN[C@@H]2C1CCc2cc(-n3nccn3)ccc21.
What is the InChIKey of tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KYADCNBPSCYLLL-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)27-12-8-23(9-13-27)15-24-20(23)19-6-4-16-14-17(5-7-18(16)19)28-25-10-11-26-28/h5,7,10-11,14,19-20,24H,4,6,8-9,12-13,15H2,1-3H3/t19?,20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 141404539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).