(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one

C26H27N3O3 — CID 122600866

IUPAC(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccncc3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-24-11-8-22(9-12-24)26(31)28-18-23(10-7-20-5-3-2-4-6-20)29(25(30)19-28)17-21-13-15-27-16-14-21/h2-6,8-9,11-16,23H,7,10,17-19H2,1H3/t23-/m0/s1
InChIKeyWKRQYUZVLRXQDM-QHCPKHFHSA-N
MW429.52 g/mol
LogP3.58
Rot. Bonds7

About (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one

(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one (PubChem CID 122600866) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
PubChem CID122600866
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccncc3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C26H27N3O3/c1-32-24-11-8-22(9-12-24)26(31)28-18-23(10-7-20-5-3-2-4-6-20)29(25(30)19-28)17-21-13-15-27-16-14-21/h2-6,8-9,11-16,23H,7,10,17-19H2,1H3/t23-/m0/s1
InChIKeyWKRQYUZVLRXQDM-QHCPKHFHSA-N
XLogP3.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
2-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49856086
ROCK inhibitor-2
CID 51003130
2-(4-Methylphenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 717251
N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 2303641
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Pyridine amide, 29
CID 44237004
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
1-(2,6-Difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-3-[(S)-2-(methyl-pyridin-2-ylmethyl-amino)-propyl]-1H-pyrimidine-2,4-dione
CID 44388510

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one (CID 122600866) is (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3ccncc3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one?
The InChIKey is WKRQYUZVLRXQDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-32-24-11-8-22(9-12-24)26(31)28-18-23(10-7-20-5-3-2-4-6-20)29(25(30)19-28)17-21-13-15-27-16-14-21/h2-6,8-9,11-16,23H,7,10,17-19H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one?
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).