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

C29H28N2O4 — CID 122600744

IUPAC(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c1-34-25-12-7-10-22(16-25)18-31-24(15-14-21-8-3-2-4-9-21)19-30(20-28(31)32)29(33)27-17-23-11-5-6-13-26(23)35-27/h2-13,16-17,24H,14-15,18-20H2,1H3/t24-/m0/s1
InChIKeyBULMYKFLIXJEEN-DEOSSOPVSA-N
MW468.55 g/mol
LogP4.93
Rot. Bonds7

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

(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600744) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600744
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c1-34-25-12-7-10-22(16-25)18-31-24(15-14-21-8-3-2-4-9-21)19-30(20-28(31)32)29(33)27-17-23-11-5-6-13-26(23)35-27/h2-13,16-17,24H,14-15,18-20H2,1H3/t24-/m0/s1
InChIKeyBULMYKFLIXJEEN-DEOSSOPVSA-N
XLogP4.93
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CL82198
CID 2777
Befuraline
CID 68664
Befuraline hydrochloride
CID 73346
4-((3-Methyl-1-benzofuran-2-YL)carbonyl)morpholine
CID 768761
N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 725650
1-(1-Benzofuran-2-ylcarbonyl)-4-methylpiperidine
CID 977492
3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71452341
Cmdc.202100576, 23b
CID 146362646
1-(1-Benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
CID 44189150
N-((Benzofuran-2-yl)methyl)-N''-(4''-methoxybenzyl)piperazine
CID 46914487
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 10092819

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600744) is (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2CCc2ccccc2)c1.
What is the InChIKey of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is BULMYKFLIXJEEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-34-25-12-7-10-22(16-25)18-31-24(15-14-21-8-3-2-4-9-21)19-30(20-28(31)32)29(33)27-17-23-11-5-6-13-26(23)35-27/h2-13,16-17,24H,14-15,18-20H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).