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

C25H34N2O3 — CID 31612331

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H34N2O3/c28-23(22-9-8-19-6-5-7-21(19)18-22)10-11-24(29)26-16-12-20(13-17-26)25(30)27-14-3-1-2-4-15-27/h8-9,18,20H,1-7,10-17H2
InChIKeyAZGAMSWNIXKPSW-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.78
Rot. Bonds5

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

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione (PubChem CID 31612331) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
PubChem CID31612331
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C25H34N2O3/c28-23(22-9-8-19-6-5-7-21(19)18-22)10-11-24(29)26-16-12-20(13-17-26)25(30)27-14-3-1-2-4-15-27/h8-9,18,20H,1-7,10-17H2
InChIKeyAZGAMSWNIXKPSW-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 51176792
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
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-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
CID 142096956
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 120818650
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-[3-(methylamino)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119493437
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108317

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione (CID 31612331) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
The InChIKey is AZGAMSWNIXKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c28-23(22-9-8-19-6-5-7-21(19)18-22)10-11-24(29)26-16-12-20(13-17-26)25(30)27-14-3-1-2-4-15-27/h8-9,18,20H,1-7,10-17H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione has a molecular weight of 410.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione is sourced from PubChem (CID 31612331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).