4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

C26H28N4O4S — CID 137351132

IUPAC4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C26H28N4O4S/c1-16-12-30(14-24(29-16)20-6-7-21-22(17(20)2)15-34-26(21)31)13-18-4-8-23(27-10-18)19-5-9-25(28-11-19)35(3,32)33/h4-11,16,24,29H,12-15H2,1-3H3/t16-,24-/m0/s1
InChIKeyZUMNHPVBUPZXII-FYSMJZIKSA-N
MW492.60 g/mol
LogP3.06
Rot. Bonds5

About 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one

4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (PubChem CID 137351132) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
PubChem CID137351132
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c([C@@H]2CN(Cc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3)C[C@H](C)N2)ccc2c1COC2=O
InChIInChI=1S/C26H28N4O4S/c1-16-12-30(14-24(29-16)20-6-7-21-22(17(20)2)15-34-26(21)31)13-18-4-8-23(27-10-18)19-5-9-25(28-11-19)35(3,32)33/h4-11,16,24,29H,12-15H2,1-3H3/t16-,24-/m0/s1
InChIKeyZUMNHPVBUPZXII-FYSMJZIKSA-N
XLogP3.06
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one (CID 137351132) is 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is Cc1c([C@@H]2CN(Cc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3)C[C@H](C)N2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is ZUMNHPVBUPZXII-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16-12-30(14-24(29-16)20-6-7-21-22(17(20)2)15-34-26(21)31)13-18-4-8-23(27-10-18)19-5-9-25(28-11-19)35(3,32)33/h4-11,16,24,29H,12-15H2,1-3H3/t16-,24-/m0/s1.
What are the key properties of 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 492.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R,6S)-6-methyl-4-[[6-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 137351132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).