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

C35H41N5O3 — CID 58046615

IUPACtert-butyl 3-[[8-(3-indazol-1-ylpropyl)-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(CCCn4ncc5ccccc54)CC3)C2=O)c1
InChIInChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)28-13-9-11-27(23-28)25-38-26-39(30-14-5-4-6-15-30)35(33(38)42)17-21-37(22-18-35)19-10-20-40-31-16-8-7-12-29(31)24-36-40/h4-9,11-16,23-24H,10,17-22,25-26H2,1-3H3
InChIKeyKHYNJNTWZZIPFJ-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.72
Rot. Bonds8

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

tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (PubChem CID 58046615) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate
PubChem CID58046615
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC Nametert-butyl 3-[[8-(3-indazol-1-ylpropyl)-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(CCCn4ncc5ccccc54)CC3)C2=O)c1
InChIInChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)28-13-9-11-27(23-28)25-38-26-39(30-14-5-4-6-15-30)35(33(38)42)17-21-37(22-18-35)19-10-20-40-31-16-8-7-12-29(31)24-36-40/h4-9,11-16,23-24H,10,17-22,25-26H2,1-3H3
InChIKeyKHYNJNTWZZIPFJ-UHFFFAOYSA-N
XLogP5.72
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate (CID 58046615) is tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-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-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-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(CCCn4ncc5ccccc54)CC3)C2=O)c1.
What is the InChIKey of tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
The InChIKey is KHYNJNTWZZIPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-34(2,3)43-32(41)28-13-9-11-27(23-28)25-38-26-39(30-14-5-4-6-15-30)35(33(38)42)17-21-37(22-18-35)19-10-20-40-31-16-8-7-12-29(31)24-36-40/h4-9,11-16,23-24H,10,17-22,25-26H2,1-3H3.
What are the key properties of tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate?
tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-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 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoate is sourced from PubChem (CID 58046615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).