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

C23H31N5O2 — CID 58438492

IUPAC2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)COC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-n4nccn4)ccc31)C2
InChIInChI=1S/C23H31N5O2/c1-17(2)14-30-22(29)26-11-7-23(8-12-26)15-27(16-23)21-6-3-18-13-19(4-5-20(18)21)28-24-9-10-25-28/h4-5,9-10,13,17,21H,3,6-8,11-12,14-16H2,1-2H3/t21-/m1/s1
InChIKeyJYDSPTSQEJGXJE-OAQYLSRUSA-N
MW409.53 g/mol
LogP3.44
Rot. Bonds4

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

2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 58438492) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID58438492
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)COC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-n4nccn4)ccc31)C2
InChIInChI=1S/C23H31N5O2/c1-17(2)14-30-22(29)26-11-7-23(8-12-26)15-27(16-23)21-6-3-18-13-19(4-5-20(18)21)28-24-9-10-25-28/h4-5,9-10,13,17,21H,3,6-8,11-12,14-16H2,1-2H3/t21-/m1/s1
InChIKeyJYDSPTSQEJGXJE-OAQYLSRUSA-N
XLogP3.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 58438492) is 2-methylpropyl 2-[(1R)-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 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)COC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-n4nccn4)ccc31)C2.
What is the InChIKey of 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JYDSPTSQEJGXJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17(2)14-30-22(29)26-11-7-23(8-12-26)15-27(16-23)21-6-3-18-13-19(4-5-20(18)21)28-24-9-10-25-28/h4-5,9-10,13,17,21H,3,6-8,11-12,14-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
2-methylpropyl 2-[(1R)-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 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(1R)-5-(triazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 58438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).