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

C25H29BrN2O2 — CID 11619735

IUPAC(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C25H29BrN2O2/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)26/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/m1/s1
InChIKeyJKXBOIDFDSUPRE-DHIUTWEWSA-N
MW469.42 g/mol
LogP4.50
Rot. Bonds6

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

(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (PubChem CID 11619735) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is (3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
PubChem CID11619735
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Name(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C25H29BrN2O2/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)26/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/m1/s1
InChIKeyJKXBOIDFDSUPRE-DHIUTWEWSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione (CID 11619735) is (3R,6R)-1-[(2-bromophenyl)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-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(2-bromophenyl)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)N1Cc1ccccc1Br.
What is the InChIKey of (3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
The InChIKey is JKXBOIDFDSUPRE-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29BrN2O2/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)26/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/m1/s1.
What are the key properties of (3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione?
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione has a molecular weight of 469.42 g/mol, XLogP of 4.50, 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-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 11619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).