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

C23H31N5O2 — CID 67410287

IUPAC3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESCC(C)(C)C1N([C@@H]2CCc3cc(-n4nccn4)ccc32)CC12CCN(C(=O)O)CC2
InChIInChI=1S/C23H31N5O2/c1-22(2,3)20-23(8-12-26(13-9-23)21(29)30)15-27(20)19-7-4-16-14-17(5-6-18(16)19)28-24-10-11-25-28/h5-6,10-11,14,19-20H,4,7-9,12-13,15H2,1-3H3,(H,29,30)/t19-,20?/m1/s1
InChIKeyDTQAGICGIHOQSQ-FIWHBWSRSA-N
MW409.53 g/mol
LogP3.75
Rot. Bonds2

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

3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 67410287) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID67410287
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESCC(C)(C)C1N([C@@H]2CCc3cc(-n4nccn4)ccc32)CC12CCN(C(=O)O)CC2
InChIInChI=1S/C23H31N5O2/c1-22(2,3)20-23(8-12-26(13-9-23)21(29)30)15-27(20)19-7-4-16-14-17(5-6-18(16)19)28-24-10-11-25-28/h5-6,10-11,14,19-20H,4,7-9,12-13,15H2,1-3H3,(H,29,30)/t19-,20?/m1/s1
InChIKeyDTQAGICGIHOQSQ-FIWHBWSRSA-N
XLogP3.75
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 67410287) is 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is CC(C)(C)C1N([C@@H]2CCc3cc(-n4nccn4)ccc32)CC12CCN(C(=O)O)CC2.
What is the InChIKey of 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is DTQAGICGIHOQSQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-22(2,3)20-23(8-12-26(13-9-23)21(29)30)15-27(20)19-7-4-16-14-17(5-6-18(16)19)28-24-10-11-25-28/h5-6,10-11,14,19-20H,4,7-9,12-13,15H2,1-3H3,(H,29,30)/t19-,20?/m1/s1.
What are the key properties of 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 67410287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).