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

C24H38N6O3 — CID 133072598

IUPAC(1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CCC2(CCCC[C@H]3CN(Cc4nc[nH]c4C)CC[C@@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C24H38N6O3/c1-17-21(27-16-26-17)15-29-10-6-20-19(14-29)5-3-4-7-24(23(33)25-13-22(32)28-20)8-11-30(12-9-24)18(2)31/h16,19-20H,3-15H2,1-2H3,(H,25,33)(H,26,27)(H,28,32)/t19-,20-/m0/s1
InChIKeyOOMDBVLGXGRLCF-PMACEKPBSA-N
MW458.61 g/mol
LogP1.34
Rot. Bonds2

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

(1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (PubChem CID 133072598) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
PubChem CID133072598
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name(1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CCC2(CCCC[C@H]3CN(Cc4nc[nH]c4C)CC[C@@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C24H38N6O3/c1-17-21(27-16-26-17)15-29-10-6-20-19(14-29)5-3-4-7-24(23(33)25-13-22(32)28-20)8-11-30(12-9-24)18(2)31/h16,19-20H,3-15H2,1-2H3,(H,25,33)(H,26,27)(H,28,32)/t19-,20-/m0/s1
InChIKeyOOMDBVLGXGRLCF-PMACEKPBSA-N
XLogP1.34
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]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-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (CID 133072598) is (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]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-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is CC(=O)N1CCC2(CCCC[C@H]3CN(Cc4nc[nH]c4C)CC[C@@H]3NC(=O)CNC2=O)CC1.
What is the InChIKey of (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The InChIKey is OOMDBVLGXGRLCF-PMACEKPBSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-17-21(27-16-26-17)15-29-10-6-20-19(14-29)5-3-4-7-24(23(33)25-13-22(32)28-20)8-11-30(12-9-24)18(2)31/h16,19-20H,3-15H2,1-2H3,(H,25,33)(H,26,27)(H,28,32)/t19-,20-/m0/s1.
What are the key properties of (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
(1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione has a molecular weight of 458.61 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-1'-acetyl-14-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 133072598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).