7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C18H21N3O5S — CID 127771837

IUPAC7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC12
InChIInChI=1S/C18H21N3O5S/c22-16(20-7-8-21-15(11-20)17(23)19-18(21)24)6-9-27(25,26)14-5-4-12-2-1-3-13(12)10-14/h4-5,10,15H,1-3,6-9,11H2,(H,19,23,24)
InChIKeyFTKHYHRLVBESFL-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.10
Rot. Bonds4

About 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 127771837) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID127771837
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC12
InChIInChI=1S/C18H21N3O5S/c22-16(20-7-8-21-15(11-20)17(23)19-18(21)24)6-9-27(25,26)14-5-4-12-2-1-3-13(12)10-14/h4-5,10,15H,1-3,6-9,11H2,(H,19,23,24)
InChIKeyFTKHYHRLVBESFL-UHFFFAOYSA-N
XLogP0.10
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589701
(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 125130420
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
CID 95248236
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propan-1-one
CID 112836004
(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148028
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55686800
5-[3-oxo-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 42910375
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 119406690
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 155900658
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 127771837) is 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is O=C1NC(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCC4)CC12.
What is the InChIKey of 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is FTKHYHRLVBESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c22-16(20-7-8-21-15(11-20)17(23)19-18(21)24)6-9-27(25,26)14-5-4-12-2-1-3-13(12)10-14/h4-5,10,15H,1-3,6-9,11H2,(H,19,23,24).
What are the key properties of 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 391.45 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 127771837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).