3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione

C30H39N3O4S — CID 69370104

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)C1CCNCC1
InChIInChI=1S/C30H39N3O4S/c1-3-20(4-2)28-29(34)32-27(24-17-21-9-5-6-10-22(21)18-24)30(35)33(28)19-23-11-7-8-12-26(23)38(36,37)25-13-15-31-16-14-25/h5-12,20,24-25,27-28,31H,3-4,13-19H2,1-2H3,(H,32,34)
InChIKeyBSBLFXWMISAEOP-UHFFFAOYSA-N
MW537.73 g/mol
LogP3.26
Rot. Bonds8

About 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione

3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione (PubChem CID 69370104) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
PubChem CID69370104
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
SMILESCCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)C1CCNCC1
InChIInChI=1S/C30H39N3O4S/c1-3-20(4-2)28-29(34)32-27(24-17-21-9-5-6-10-22(21)18-24)30(35)33(28)19-23-11-7-8-12-26(23)38(36,37)25-13-15-31-16-14-25/h5-12,20,24-25,27-28,31H,3-4,13-19H2,1-2H3,(H,32,34)
InChIKeyBSBLFXWMISAEOP-UHFFFAOYSA-N
XLogP3.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
CID 59818040
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 11519970
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
CID 69370992
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 152929800
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
N-[2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]phenyl]methanesulfonamide
CID 11634439
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 69372846
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 11678701
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
CID 86623577
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(2-morpholin-4-ylphenyl)methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 59818045
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 11712585
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 59817928

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione (CID 69370104) is 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione is CCC(CC)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)C1CCNCC1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is BSBLFXWMISAEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-3-20(4-2)28-29(34)32-27(24-17-21-9-5-6-10-22(21)18-24)30(35)33(28)19-23-11-7-8-12-26(23)38(36,37)25-13-15-31-16-14-25/h5-12,20,24-25,27-28,31H,3-4,13-19H2,1-2H3,(H,32,34).
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione?
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 537.73 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 69370104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).