(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

C30H38N4O4S — CID 68681355

IUPAC(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H]2c2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H38N4O4S/c1-23-8-14-26(15-9-23)39(37,38)34-20-16-31-30(36)28(34)21-29(35)33-19-6-3-7-27(33)25-12-10-24(11-13-25)22-32-17-4-2-5-18-32/h8-16,20,27-28H,2-7,17-19,21-22H2,1H3,(H,31,36)/t27-,28+/m0/s1
InChIKeyOGCTXTYLOMNLHV-WUFINQPMSA-N
MW550.73 g/mol
LogP4.09
Rot. Bonds7

About (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (PubChem CID 68681355) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
PubChem CID68681355
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H]2c2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H38N4O4S/c1-23-8-14-26(15-9-23)39(37,38)34-20-16-31-30(36)28(34)21-29(35)33-19-6-3-7-27(33)25-12-10-24(11-13-25)22-32-17-4-2-5-18-32/h8-16,20,27-28H,2-7,17-19,21-22H2,1H3,(H,31,36)/t27-,28+/m0/s1
InChIKeyOGCTXTYLOMNLHV-WUFINQPMSA-N
XLogP4.09
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (CID 68681355) is (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H]2c2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is OGCTXTYLOMNLHV-WUFINQPMSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-23-8-14-26(15-9-23)39(37,38)34-20-16-31-30(36)28(34)21-29(35)33-19-6-3-7-27(33)25-12-10-24(11-13-25)22-32-17-4-2-5-18-32/h8-16,20,27-28H,2-7,17-19,21-22H2,1H3,(H,31,36)/t27-,28+/m0/s1.
What are the key properties of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 550.73 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 68681355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).