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

C22H27N3O3 — CID 69243594

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)on1
InChIInChI=1S/C22H27N3O3/c1-13(2)8-19-21(26)23-20(17-10-15-6-4-5-7-16(15)11-17)22(27)25(19)12-18-9-14(3)24-28-18/h4-7,9,13,17,19-20H,8,10-12H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyQLOOIOVGLVQUKZ-WOJBJXKFSA-N
MW381.48 g/mol
LogP2.64
Rot. Bonds5

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

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 69243594) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID69243594
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)on1
InChIInChI=1S/C22H27N3O3/c1-13(2)8-19-21(26)23-20(17-10-15-6-4-5-7-16(15)11-17)22(27)25(19)12-18-9-14(3)24-28-18/h4-7,9,13,17,19-20H,8,10-12H2,1-3H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyQLOOIOVGLVQUKZ-WOJBJXKFSA-N
XLogP2.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione (CID 69243594) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is Cc1cc(CN2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)on1.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is QLOOIOVGLVQUKZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13(2)8-19-21(26)23-20(17-10-15-6-4-5-7-16(15)11-17)22(27)25(19)12-18-9-14(3)24-28-18/h4-7,9,13,17,19-20H,8,10-12H2,1-3H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 381.48 g/mol, XLogP of 2.64, 5 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-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 69243594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).