(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one

C30H33N3O3 — CID 122600832

IUPAC(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H33N3O3/c1-36-28-11-7-10-24(19-28)20-33-27(18-23-8-3-2-4-9-23)21-32(22-29(33)34)30(35)25-12-14-26(15-13-25)31-16-5-6-17-31/h2-4,7-15,19,27H,5-6,16-18,20-22H2,1H3/t27-/m0/s1
InChIKeyMDVRIVFNQJDFAH-MHZLTWQESA-N
MW483.61 g/mol
LogP4.39
Rot. Bonds7

About (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one

(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one (PubChem CID 122600832) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one
PubChem CID122600832
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H33N3O3/c1-36-28-11-7-10-24(19-28)20-33-27(18-23-8-3-2-4-9-23)21-32(22-29(33)34)30(35)25-12-14-26(15-13-25)31-16-5-6-17-31/h2-4,7-15,19,27H,5-6,16-18,20-22H2,1H3/t27-/m0/s1
InChIKeyMDVRIVFNQJDFAH-MHZLTWQESA-N
XLogP4.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Meppep
CID 25107855
1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-methylpentan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11226457
(2S)-4-cyclohexyl-N-[(1S)-2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-1-phenylethyl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11295906
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-methylbutan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 11477975
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenoxyphenyl)formamido]propanamide
CID 23648336
(2S)-4-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-3-phenylpropan-2-yl]-2-[(3-methoxyphenyl)formamido]butanamide
CID 23648350
3-Methoxy-N-[2-(4-p-tolyl-piperazin-1-yl)-ethyl]-benzamide
CID 11131951
N-((2S,4R)-1-(3-methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
CID 7097680
3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N-(4-methoxy-phenyl)-N-methyl-benzamide
CID 11081612

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one (CID 122600832) is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc(N4CCCC4)cc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one?
The InChIKey is MDVRIVFNQJDFAH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N3O3/c1-36-28-11-7-10-24(19-28)20-33-27(18-23-8-3-2-4-9-23)21-32(22-29(33)34)30(35)25-12-14-26(15-13-25)31-16-5-6-17-31/h2-4,7-15,19,27H,5-6,16-18,20-22H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one has a molecular weight of 483.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylbenzoyl)piperazin-2-one is sourced from PubChem (CID 122600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).