(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one

C28H28N4O4 — CID 122600752

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC)n4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H28N4O4/c1-35-23-11-12-24-20(14-23)15-25(30-24)28(34)31-17-22(13-19-7-4-3-5-8-19)32(27(33)18-31)16-21-9-6-10-26(29-21)36-2/h3-12,14-15,22,30H,13,16-18H2,1-2H3/t22-/m0/s1
InChIKeyKLUASSXIOYKUNK-QFIPXVFZSA-N
MW484.56 g/mol
LogP3.68
Rot. Bonds7

About (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one (PubChem CID 122600752) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one
PubChem CID122600752
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC)n4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H28N4O4/c1-35-23-11-12-24-20(14-23)15-25(30-24)28(34)31-17-22(13-19-7-4-3-5-8-19)32(27(33)18-31)16-21-9-6-10-26(29-21)36-2/h3-12,14-15,22,30H,13,16-18H2,1-2H3/t22-/m0/s1
InChIKeyKLUASSXIOYKUNK-QFIPXVFZSA-N
XLogP3.68
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one (CID 122600752) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC)n4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one?
The InChIKey is KLUASSXIOYKUNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-23-11-12-24-20(14-23)15-25(30-24)28(34)31-17-22(13-19-7-4-3-5-8-19)32(27(33)18-31)16-21-9-6-10-26(29-21)36-2/h3-12,14-15,22,30H,13,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one has a molecular weight of 484.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(6-methoxy-2-pyridinyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).