(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

C26H31N3O4 — CID 122600569

IUPAC(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COC(C)(C)C)C3)cc2c1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-17-20-15-28(16-24(30)29(20)14-18-8-6-5-7-9-18)25(31)23-13-19-12-21(32-4)10-11-22(19)27-23/h5-13,20,27H,14-17H2,1-4H3/t20-/m1/s1
InChIKeyZYPAVNPJYSJBKQ-HXUWFJFHSA-N
MW449.55 g/mol
LogP3.84
Rot. Bonds6

About (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one

(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (PubChem CID 122600569) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.

Molecular Properties

Compound Name(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
PubChem CID122600569
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COC(C)(C)C)C3)cc2c1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-17-20-15-28(16-24(30)29(20)14-18-8-6-5-7-9-18)25(31)23-13-19-12-21(32-4)10-11-22(19)27-23/h5-13,20,27H,14-17H2,1-4H3/t20-/m1/s1
InChIKeyZYPAVNPJYSJBKQ-HXUWFJFHSA-N
XLogP3.84
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.84
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-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The IUPAC name of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one (CID 122600569) is (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one.
What is the SMILES notation for (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The canonical SMILES for (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COC(C)(C)C)C3)cc2c1.
What is the InChIKey of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
The InChIKey is ZYPAVNPJYSJBKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)33-17-20-15-28(16-24(30)29(20)14-18-8-6-5-7-9-18)25(31)23-13-19-12-21(32-4)10-11-22(19)27-23/h5-13,20,27H,14-17H2,1-4H3/t20-/m1/s1.
What are the key properties of (6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one?
(6R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one has a molecular weight of 449.55 g/mol, XLogP of 3.84, 6 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-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one is sourced from PubChem (CID 122600569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).