(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione

C28H31N3O3 — CID 69243758

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1onc(-c2ccccc2)c1CN1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C28H31N3O3/c1-17(2)13-24-27(32)29-26(22-14-20-11-7-8-12-21(20)15-22)28(33)31(24)16-23-18(3)34-30-25(23)19-9-5-4-6-10-19/h4-12,17,22,24,26H,13-16H2,1-3H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyPDOILXDOOBPPTO-AOYPEHQESA-N
MW457.57 g/mol
LogP4.31
Rot. Bonds6

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 69243758) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID69243758
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1onc(-c2ccccc2)c1CN1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C28H31N3O3/c1-17(2)13-24-27(32)29-26(22-14-20-11-7-8-12-21(20)15-22)28(33)31(24)16-23-18(3)34-30-25(23)19-9-5-4-6-10-19/h4-12,17,22,24,26H,13-16H2,1-3H3,(H,29,32)/t24-,26-/m1/s1
InChIKeyPDOILXDOOBPPTO-AOYPEHQESA-N
XLogP4.31
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 69243758) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is Cc1onc(-c2ccccc2)c1CN1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is PDOILXDOOBPPTO-AOYPEHQESA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17(2)13-24-27(32)29-26(22-14-20-11-7-8-12-21(20)15-22)28(33)31(24)16-23-18(3)34-30-25(23)19-9-5-4-6-10-19/h4-12,17,22,24,26H,13-16H2,1-3H3,(H,29,32)/t24-,26-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 457.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 69243758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).