tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

C35H41N5O3 — CID 58046621

IUPACtert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCc4[nH]nc5ccccc45)CC3)C2=O)c1
InChIInChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)27-12-9-11-26(23-27)24-39-25-40(28-13-5-4-6-14-28)35(33(39)42)18-21-38(22-19-35)20-10-17-31-29-15-7-8-16-30(29)36-37-31/h4-9,11-16,23H,10,17-22,24-25H2,1-3H3,(H,36,37)
InChIKeyNNOBKWNKIGYSGN-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate

tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (PubChem CID 58046621) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
PubChem CID58046621
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC Nametert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCc4[nH]nc5ccccc45)CC3)C2=O)c1
InChIInChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)27-12-9-11-26(23-27)24-39-25-40(28-13-5-4-6-14-28)35(33(39)42)18-21-38(22-19-35)20-10-17-31-29-15-7-8-16-30(29)36-37-31/h4-9,11-16,23H,10,17-22,24-25H2,1-3H3,(H,36,37)
InChIKeyNNOBKWNKIGYSGN-UHFFFAOYSA-N
XLogP5.79
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (CID 58046621) is tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(CN2CN(c3ccccc3)C3(CCN(CCCc4[nH]nc5ccccc45)CC3)C2=O)c1.
What is the InChIKey of tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The InChIKey is NNOBKWNKIGYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)27-12-9-11-26(23-27)24-39-25-40(28-13-5-4-6-14-28)35(33(39)42)18-21-38(22-19-35)20-10-17-31-29-15-7-8-16-30(29)36-37-31/h4-9,11-16,23H,10,17-22,24-25H2,1-3H3,(H,36,37).
What are the key properties of tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate has a molecular weight of 579.75 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-[3-(2H-indazol-3-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is sourced from PubChem (CID 58046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).