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

C25H40N6O3 — CID 133072654

IUPAC(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1c(C)cnn1C)CC3
InChIInChI=1S/C25H40N6O3/c1-18-14-27-29(3)22(18)17-30-12-9-25(10-13-30)8-5-4-6-20-16-31(19(2)32)11-7-21(20)28-23(33)15-26-24(25)34/h14,20-21H,4-13,15-17H2,1-3H3,(H,26,34)(H,28,33)/t20-,21+/m0/s1
InChIKeyFMMUCLPJXOQYLT-LEWJYISDSA-N
MW472.63 g/mol
LogP1.35
Rot. Bonds2

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

(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (PubChem CID 133072654) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
PubChem CID133072654
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1c(C)cnn1C)CC3
InChIInChI=1S/C25H40N6O3/c1-18-14-27-29(3)22(18)17-30-12-9-25(10-13-30)8-5-4-6-20-16-31(19(2)32)11-7-21(20)28-23(33)15-26-24(25)34/h14,20-21H,4-13,15-17H2,1-3H3,(H,26,34)(H,28,33)/t20-,21+/m0/s1
InChIKeyFMMUCLPJXOQYLT-LEWJYISDSA-N
XLogP1.35
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,12S)-14-acetyl-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063373
(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063379
(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
(1R,9E,12S)-1'-acetyl-14-[(3-methylimidazol-4-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 110063328
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
CID 166278108
5-[(3-fluoroazetidin-1-yl)methyl]-1,4-dimethylpyrazole
CID 130636634
1-[4-[4-[(1,4-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 77087014
3-[6-[1-[(1,4-dimethylpyrazol-5-yl)methyl]piperidin-3-yl]-2-pyridinyl]propanoic acid
CID 110258280
ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 107405164
6-[2-(triazol-1-yl)acetyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 115348360
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (CID 133072654) is (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1c(C)cnn1C)CC3.
What is the InChIKey of (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The InChIKey is FMMUCLPJXOQYLT-LEWJYISDSA-N. The full InChI is InChI=1S/C25H40N6O3/c1-18-14-27-29(3)22(18)17-30-12-9-25(10-13-30)8-5-4-6-20-16-31(19(2)32)11-7-21(20)28-23(33)15-26-24(25)34/h14,20-21H,4-13,15-17H2,1-3H3,(H,26,34)(H,28,33)/t20-,21+/m0/s1.
What are the key properties of (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
(1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione has a molecular weight of 472.63 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-14-acetyl-1'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 133072654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).