(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C30H30N2O5 — CID 122600962

IUPAC(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4o3)C[C@@H]2CCc2ccccc2)c1
InChIInChI=1S/C30H30N2O5/c1-35-25-10-6-9-22(15-25)18-32-24(12-11-21-7-4-3-5-8-21)19-31(20-29(32)33)30(34)28-17-23-16-26(36-2)13-14-27(23)37-28/h3-10,13-17,24H,11-12,18-20H2,1-2H3/t24-/m0/s1
InChIKeyWNEDSMBCJIBFBF-DEOSSOPVSA-N
MW498.58 g/mol
LogP4.94
Rot. Bonds8

About (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600962) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600962
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4o3)C[C@@H]2CCc2ccccc2)c1
InChIInChI=1S/C30H30N2O5/c1-35-25-10-6-9-22(15-25)18-32-24(12-11-21-7-4-3-5-8-21)19-31(20-29(32)33)30(34)28-17-23-16-26(36-2)13-14-27(23)37-28/h3-10,13-17,24H,11-12,18-20H2,1-2H3/t24-/m0/s1
InChIKeyWNEDSMBCJIBFBF-DEOSSOPVSA-N
XLogP4.94
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600962) is (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4o3)C[C@@H]2CCc2ccccc2)c1.
What is the InChIKey of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is WNEDSMBCJIBFBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-35-25-10-6-9-22(15-25)18-32-24(12-11-21-7-4-3-5-8-21)19-31(20-29(32)33)30(34)28-17-23-16-26(36-2)13-14-27(23)37-28/h3-10,13-17,24H,11-12,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 498.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).