(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

C24H36N6O3 — CID 110063328

IUPAC(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
SMILESCC(=O)N1CCC2(C/C=C/C[C@H]3CN(Cc4cncn4C)CC[C@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C24H36N6O3/c1-18(31)30-11-8-24(9-12-30)7-4-3-5-19-15-29(16-20-13-25-17-28(20)2)10-6-21(19)27-22(32)14-26-23(24)33/h3-4,13,17,19,21H,5-12,14-16H2,1-2H3,(H,26,33)(H,27,32)/b4-3+/t19-,21+/m0/s1
InChIKeyRHPFOWNYFRAOFL-AWJROHARSA-N
MW456.59 g/mol
LogP0.82
Rot. Bonds2

About (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

(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 (PubChem CID 110063328) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110063328
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name(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
SMILESCC(=O)N1CCC2(C/C=C/C[C@H]3CN(Cc4cncn4C)CC[C@H]3NC(=O)CNC2=O)CC1
InChIInChI=1S/C24H36N6O3/c1-18(31)30-11-8-24(9-12-30)7-4-3-5-19-15-29(16-20-13-25-17-28(20)2)10-6-21(19)27-22(32)14-26-23(24)33/h3-4,13,17,19,21H,5-12,14-16H2,1-2H3,(H,26,33)(H,27,32)/b4-3+/t19-,21+/m0/s1
InChIKeyRHPFOWNYFRAOFL-AWJROHARSA-N
XLogP0.82
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,9E,12S)-1'-acetyl-14-(3-ethyl-1,2-oxazole-5-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 133072442
(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
(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
(1S,9E,12R)-1'-[(2-chlorophenyl)methyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 155984561
(6R,11S)-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987356
(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,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
1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 77085342
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
(3R)-3-methyl-1-[(3-methylimidazol-4-yl)methyl]piperazine
CID 103885858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCC2(C/C=C/C[C@H]3CN(Cc4cncn4C)CC[C@H]3NC(=O)CNC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is RHPFOWNYFRAOFL-AWJROHARSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-18(31)30-11-8-24(9-12-30)7-4-3-5-19-15-29(16-20-13-25-17-28(20)2)10-6-21(19)27-22(32)14-26-23(24)33/h3-4,13,17,19,21H,5-12,14-16H2,1-2H3,(H,26,33)(H,27,32)/b4-3+/t19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.59 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110063328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).