1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione

C22H28N2O4 — CID 51176792

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H28N2O4/c25-19(18-7-6-16-3-1-4-17(16)15-18)8-9-21(26)23-10-12-24(13-11-23)22(27)20-5-2-14-28-20/h6-7,15,20H,1-5,8-14H2
InChIKeyBTABMQVNUYMSKL-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.99
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 51176792) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
PubChem CID51176792
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H28N2O4/c25-19(18-7-6-16-3-1-4-17(16)15-18)8-9-21(26)23-10-12-24(13-11-23)22(27)20-5-2-14-28-20/h6-7,15,20H,1-5,8-14H2
InChIKeyBTABMQVNUYMSKL-UHFFFAOYSA-N
XLogP1.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[2-[4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55821153
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 78771248
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119635722
1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 23337618

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione (CID 51176792) is 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is BTABMQVNUYMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-19(18-7-6-16-3-1-4-17(16)15-18)8-9-21(26)23-10-12-24(13-11-23)22(27)20-5-2-14-28-20/h6-7,15,20H,1-5,8-14H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 51176792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).