(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

C23H33N5O5 — CID 110063331

IUPAC(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4ccon4)CC[C@@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C23H33N5O5/c1-16(29)27-11-8-23(9-12-27)7-3-2-4-17-15-28(21(31)19-6-13-33-26-19)10-5-18(17)25-20(30)14-24-22(23)32/h6,13,17-18H,2-5,7-12,14-15H2,1H3,(H,24,32)(H,25,30)/t17-,18-/m0/s1
InChIKeySXRKSUKTOZMJPJ-ROUUACIJSA-N
MW459.55 g/mol
LogP0.94
Rot. Bonds1

About (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (PubChem CID 110063331) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
PubChem CID110063331
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4ccon4)CC[C@@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C23H33N5O5/c1-16(29)27-11-8-23(9-12-27)7-3-2-4-17-15-28(21(31)19-6-13-33-26-19)10-5-18(17)25-20(30)14-24-22(23)32/h6,13,17-18H,2-5,7-12,14-15H2,1H3,(H,24,32)(H,25,30)/t17-,18-/m0/s1
InChIKeySXRKSUKTOZMJPJ-ROUUACIJSA-N
XLogP0.94
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (CID 110063331) is (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is CC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4ccon4)CC[C@@H]3NC(=O)CNC2=O)CC1.
What is the InChIKey of (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The InChIKey is SXRKSUKTOZMJPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-16(29)27-11-8-23(9-12-27)7-3-2-4-17-15-28(21(31)19-6-13-33-26-19)10-5-18(17)25-20(30)14-24-22(23)32/h6,13,17-18H,2-5,7-12,14-15H2,1H3,(H,24,32)(H,25,30)/t17-,18-/m0/s1.
What are the key properties of (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
(1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione has a molecular weight of 459.55 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-1'-acetyl-14-(1,2-oxazole-3-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 110063331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).