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

C23H31N5O2 — CID 77286772

IUPACtert-butyl 2-[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(C1CCc3cc(-n4nccn4)ccc31)C2
InChIInChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)26-12-8-23(9-13-26)15-27(16-23)20-7-4-17-14-18(5-6-19(17)20)28-24-10-11-25-28/h5-6,10-11,14,20H,4,7-9,12-13,15-16H2,1-3H3
InChIKeyHOGRVCPPOPXTJP-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.59
Rot. Bonds2

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

tert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 77286772) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID77286772
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Nametert-butyl 2-[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(C1CCc3cc(-n4nccn4)ccc31)C2
InChIInChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)26-12-8-23(9-13-26)15-27(16-23)20-7-4-17-14-18(5-6-19(17)20)28-24-10-11-25-28/h5-6,10-11,14,20H,4,7-9,12-13,15-16H2,1-3H3
InChIKeyHOGRVCPPOPXTJP-UHFFFAOYSA-N
XLogP3.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 77286772) is tert-butyl 2-[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 2-[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 2-[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(C1CCc3cc(-n4nccn4)ccc31)C2.
What is the InChIKey of tert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HOGRVCPPOPXTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-22(2,3)30-21(29)26-12-8-23(9-13-26)15-27(16-23)20-7-4-17-14-18(5-6-19(17)20)28-24-10-11-25-28/h5-6,10-11,14,20H,4,7-9,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[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 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 77286772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).