(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione

C25H28Cl2N2O2 — CID 11590682

About (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione

(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 11590682) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione.

Molecular Properties

• Compound Name: (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
• PubChem CID: 11590682
• Molecular Formula: C25H28Cl2N2O2
• Molecular Weight: 459.42 g/mol
• Exact Mass: 458.15
• IUPAC Name: (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
• SMILES: CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H28Cl2N2O2/c1-3-15(4-2)23-24(30)28-22(18-12-16-8-5-6-9-17(16)13-18)25(31)29(23)14-19-20(26)10-7-11-21(19)27/h5-11,15,18,22-23H,3-4,12-14H2,1-2H3,(H,28,30)/t22-,23-/m1/s1
• InChIKey: IPTHDJDEZRQISK-DHIUTWEWSA-N
• XLogP: 5.04
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?

The IUPAC name of (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (CID 11590682) is (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione.

What is the SMILES notation for (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?

The canonical SMILES for (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1c(Cl)cccc1Cl.

What is the InChIKey of (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?

The InChIKey is IPTHDJDEZRQISK-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-3-15(4-2)23-24(30)28-22(18-12-16-8-5-6-9-17(16)13-18)25(31)29(23)14-19-20(26)10-7-11-21(19)27/h5-11,15,18,22-23H,3-4,12-14H2,1-2H3,(H,28,30)/t22-,23-/m1/s1.

What are the key properties of (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?

(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 459.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 11590682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).