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

C30H30N2O4 — CID 155534907

IUPAC(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc2oc(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](CCc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H30N2O4/c1-21-7-6-10-23(15-21)18-32-25(12-11-22-8-4-3-5-9-22)19-31(20-29(32)33)30(34)28-17-24-16-26(35-2)13-14-27(24)36-28/h3-10,13-17,25H,11-12,18-20H2,1-2H3/t25-/m0/s1
InChIKeyLXAIUCVCPQAKPM-VWLOTQADSA-N
MW482.58 g/mol
LogP5.24
Rot. Bonds7

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

(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 155534907) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID155534907
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc2oc(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](CCc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H30N2O4/c1-21-7-6-10-23(15-21)18-32-25(12-11-22-8-4-3-5-9-22)19-31(20-29(32)33)30(34)28-17-24-16-26(35-2)13-14-27(24)36-28/h3-10,13-17,25H,11-12,18-20H2,1-2H3/t25-/m0/s1
InChIKeyLXAIUCVCPQAKPM-VWLOTQADSA-N
XLogP5.24
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one with MolForge

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Related Compounds

(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868
4-(1-benzofuran-2-carbonyl)-6-ethyl-1-[(4-methoxyphenyl)methyl]piperazin-2-one
CID 10340470
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
CID 122600783
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
CID 155515591
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600984
(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600652
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 155534907) is (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1ccc2oc(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](CCc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is LXAIUCVCPQAKPM-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21-7-6-10-23(15-21)18-32-25(12-11-22-8-4-3-5-9-22)19-31(20-29(32)33)30(34)28-17-24-16-26(35-2)13-14-27(24)36-28/h3-10,13-17,25H,11-12,18-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 482.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 155534907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).