1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

C20H23N5O2S — CID 53058050

IUPAC1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCc1ccc2c(c1C)-n1cccc1C1(CCN(S(=O)(=O)c3cnc[nH]3)CC1)N2
InChIInChI=1S/C20H23N5O2S/c1-14-5-6-16-19(15(14)2)25-9-3-4-17(25)20(23-16)7-10-24(11-8-20)28(26,27)18-12-21-13-22-18/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyOERJWMFYTWABHQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.92
Rot. Bonds2

About 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (PubChem CID 53058050) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].

Molecular Properties

Compound Name1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
PubChem CID53058050
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCc1ccc2c(c1C)-n1cccc1C1(CCN(S(=O)(=O)c3cnc[nH]3)CC1)N2
InChIInChI=1S/C20H23N5O2S/c1-14-5-6-16-19(15(14)2)25-9-3-4-17(25)20(23-16)7-10-24(11-8-20)28(26,27)18-12-21-13-22-18/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyOERJWMFYTWABHQ-UHFFFAOYSA-N
XLogP2.92
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The IUPAC name of 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (CID 53058050) is 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].
What is the SMILES notation for 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The canonical SMILES for 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is Cc1ccc2c(c1C)-n1cccc1C1(CCN(S(=O)(=O)c3cnc[nH]3)CC1)N2.
What is the InChIKey of 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The InChIKey is OERJWMFYTWABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-5-6-16-19(15(14)2)25-9-3-4-17(25)20(23-16)7-10-24(11-8-20)28(26,27)18-12-21-13-22-18/h3-6,9,12-13,23H,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] has a molecular weight of 397.50 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-imidazol-5-ylsulfonyl)-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is sourced from PubChem (CID 53058050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).