(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one

C26H27N3O3 — CID 122600844

IUPAC(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(C)cn3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C26H27N3O3/c1-19-11-12-24(27-15-19)26(31)28-17-22(13-20-7-4-3-5-8-20)29(25(30)18-28)16-21-9-6-10-23(14-21)32-2/h3-12,14-15,22H,13,16-18H2,1-2H3/t22-/m0/s1
InChIKeyLIOGYIXUCVMPFG-QFIPXVFZSA-N
MW429.52 g/mol
LogP3.49
Rot. Bonds6

About (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one (PubChem CID 122600844) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one
PubChem CID122600844
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc(C)cn3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C26H27N3O3/c1-19-11-12-24(27-15-19)26(31)28-17-22(13-20-7-4-3-5-8-20)29(25(30)18-28)16-21-9-6-10-23(14-21)32-2/h3-12,14-15,22H,13,16-18H2,1-2H3/t22-/m0/s1
InChIKeyLIOGYIXUCVMPFG-QFIPXVFZSA-N
XLogP3.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one (CID 122600844) is (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc(C)cn3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one?
The InChIKey is LIOGYIXUCVMPFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-19-11-12-24(27-15-19)26(31)28-17-22(13-20-7-4-3-5-8-20)29(25(30)18-28)16-21-9-6-10-23(14-21)32-2/h3-12,14-15,22H,13,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methylpyridine-2-carbonyl)piperazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 3.49, 6 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-(5-methylpyridine-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).