(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

C25H35N5O5 — CID 133072442

IUPAC(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
SMILESCCc1cc(C(=O)N2CC[C@H]3NC(=O)CNC(=O)C4(C/C=C/C[C@H]3C2)CCN(C(C)=O)CC4)on1
InChIInChI=1S/C25H35N5O5/c1-3-19-14-21(35-28-19)23(33)30-11-7-20-18(16-30)6-4-5-8-25(24(34)26-15-22(32)27-20)9-12-29(13-10-25)17(2)31/h4-5,14,18,20H,3,6-13,15-16H2,1-2H3,(H,26,34)(H,27,32)/b5-4+/t18-,20+/m0/s1
InChIKeyWEGKFCQUGQDERK-LJGXYGFNSA-N
MW485.59 g/mol
LogP1.28
Rot. Bonds2

About (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

(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 (PubChem CID 133072442) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133072442
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name(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
SMILESCCc1cc(C(=O)N2CC[C@H]3NC(=O)CNC(=O)C4(C/C=C/C[C@H]3C2)CCN(C(C)=O)CC4)on1
InChIInChI=1S/C25H35N5O5/c1-3-19-14-21(35-28-19)23(33)30-11-7-20-18(16-30)6-4-5-8-25(24(34)26-15-22(32)27-20)9-12-29(13-10-25)17(2)31/h4-5,14,18,20H,3,6-13,15-16H2,1-2H3,(H,26,34)(H,27,32)/b5-4+/t18-,20+/m0/s1
InChIKeyWEGKFCQUGQDERK-LJGXYGFNSA-N
XLogP1.28
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
(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'-[(1,4-dimethylpyrazol-5-yl)methyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 133072654
(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
(1S,4R,9E,12R)-4-benzyl-14-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 155994907
(4aS,8aR)-6-(3-ethyl-1,2-oxazole-5-carbonyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70727846
(3S,4R,6R)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-4-hydroxy-3-phenyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155988562
(1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 155989452
(1S,4R,9E,12R)-4-benzyl-14-(2-pyrazol-1-ylacetyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 155990016
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124953619

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(C(=O)N2CC[C@H]3NC(=O)CNC(=O)C4(C/C=C/C[C@H]3C2)CCN(C(C)=O)CC4)on1.
What is the InChIKey of (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?
The InChIKey is WEGKFCQUGQDERK-LJGXYGFNSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-3-19-14-21(35-28-19)23(33)30-11-7-20-18(16-30)6-4-5-8-25(24(34)26-15-22(32)27-20)9-12-29(13-10-25)17(2)31/h4-5,14,18,20H,3,6-13,15-16H2,1-2H3,(H,26,34)(H,27,32)/b5-4+/t18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.59 g/mol, XLogP of 1.28, 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-ethyl-1,2-oxazole-5-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 133072442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).