(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C26H28N4O3 — CID 98066611

IUPAC(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIInChI=1S/C26H28N4O3/c31-21(15-30-24(32)22-16-7-8-17(14-16)23(22)25(30)33)28-12-9-26(10-13-28)20-6-3-11-29(20)19-5-2-1-4-18(19)27-26/h1-6,11,16-17,22-23,27H,7-10,12-15H2/t16-,17-,22-,23+/m0/s1
InChIKeyCNHLSXAQEJPQCA-BSWISCRUSA-N
MW444.54 g/mol
LogP2.75
Rot. Bonds2

About (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98066611) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98066611
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIInChI=1S/C26H28N4O3/c31-21(15-30-24(32)22-16-7-8-17(14-16)23(22)25(30)33)28-12-9-26(10-13-28)20-6-3-11-29(20)19-5-2-1-4-18(19)27-26/h1-6,11,16-17,22-23,27H,7-10,12-15H2/t16-,17-,22-,23+/m0/s1
InChIKeyCNHLSXAQEJPQCA-BSWISCRUSA-N
XLogP2.75
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-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

4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-1,4-benzoxazin-3-one
CID 53025825
1-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylpropan-1-one
CID 53005079
1-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl-2-thiophen-2-ylethanone
CID 14944974
N-phenylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
CID 53008752
spiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclopropane]
CID 154709221
(2-fluorophenyl)-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylmethanone
CID 53025806
N-(2-methylpropyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
CID 46357472
5-(4-silyl-4-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylbutyl)tricyclo[7.2.1.02,8]dodecane-3,6-dione
CID 137328510
1-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 53025823
(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715198
methyl 2-(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonylamino)propanoate
CID 46357467
1H-indol-2-yl(spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
CID 53005082

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98066611) is (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12.
What is the InChIKey of (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CNHLSXAQEJPQCA-BSWISCRUSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-21(15-30-24(32)22-16-7-8-17(14-16)23(22)25(30)33)28-12-9-26(10-13-28)20-6-3-11-29(20)19-5-2-1-4-18(19)27-26/h1-6,11,16-17,22-23,27H,7-10,12-15H2/t16-,17-,22-,23+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 444.54 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98066611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).