(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one

C28H27N3O4 — CID 122600580

IUPAC(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H27N3O4/c1-34-24-12-13-25-21(14-24)15-26(29-25)28(33)30-17-22(19-35-23-10-6-3-7-11-23)31(27(32)18-30)16-20-8-4-2-5-9-20/h2-15,22,29H,16-19H2,1H3/t22-/m1/s1
InChIKeyJASMHPJLEJQTGX-JOCHJYFZSA-N
MW469.54 g/mol
LogP4.11
Rot. Bonds7

About (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one

(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one (PubChem CID 122600580) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one
PubChem CID122600580
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H27N3O4/c1-34-24-12-13-25-21(14-24)15-26(29-25)28(33)30-17-22(19-35-23-10-6-3-7-11-23)31(27(32)18-30)16-20-8-4-2-5-9-20/h2-15,22,29H,16-19H2,1H3/t22-/m1/s1
InChIKeyJASMHPJLEJQTGX-JOCHJYFZSA-N
XLogP4.11
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one?
The IUPAC name of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one (CID 122600580) is (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one.
What is the SMILES notation for (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one?
The canonical SMILES for (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COc4ccccc4)C3)cc2c1.
What is the InChIKey of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one?
The InChIKey is JASMHPJLEJQTGX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-34-24-12-13-25-21(14-24)15-26(29-25)28(33)30-17-22(19-35-23-10-6-3-7-11-23)31(27(32)18-30)16-20-8-4-2-5-9-20/h2-15,22,29H,16-19H2,1H3/t22-/m1/s1.
What are the key properties of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one?
(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one has a molecular weight of 469.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(phenoxymethyl)piperazin-2-one is sourced from PubChem (CID 122600580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).