1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

C33H30N2O4S — CID 146458332

IUPAC1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESO=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)C1(c2ccc3ccccc3c2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C33H30N2O4S/c36-31(24-34-23-30(14-15-32(34)37)40(38,39)35-20-6-7-21-35)33(29-13-12-26-10-4-5-11-28(26)22-29)18-16-27(17-19-33)25-8-2-1-3-9-25/h1-5,8-19,22-23,27H,6-7,20-21,24H2
InChIKeyRDOWKNNPTOHOBT-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.20
Rot. Bonds7

About 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one

1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (PubChem CID 146458332) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
PubChem CID146458332
Molecular FormulaC33H30N2O4S
Molecular Weight550.68 g/mol
Exact Mass550.19
IUPAC Name1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
SMILESO=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)C1(c2ccc3ccccc3c2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C33H30N2O4S/c36-31(24-34-23-30(14-15-32(34)37)40(38,39)35-20-6-7-21-35)33(29-13-12-26-10-4-5-11-28(26)22-29)18-16-27(17-19-33)25-8-2-1-3-9-25/h1-5,8-19,22-23,27H,6-7,20-21,24H2
InChIKeyRDOWKNNPTOHOBT-UHFFFAOYSA-N
XLogP5.20
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-(4-naphthalen-2-ylphenyl)phenyl]-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 122508160
5-(azepan-1-ylsulfonyl)-1-benzylpyridin-2-one
CID 53170573
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
methyl 2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetate
CID 53170566
1-[2-(2-fluoro-4-phenylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 146402867
N-(2-ethylphenyl)-2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170607
N,N-diethyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170602
N-cyclohexyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 7992789
N-cycloheptyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 9267746
2-[5-(azepan-1-ylsulfonyl)-2-oxo-1-pyridinyl]-N-(3-methoxyphenyl)acetamide
CID 53170636
1-[2-(4-methylphenyl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 30343739
N-(2-methyl-1-thiophen-2-ylpropyl)-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 24571411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The IUPAC name of 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one (CID 146458332) is 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one.
What is the SMILES notation for 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The canonical SMILES for 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)C1(c2ccc3ccccc3c2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
The InChIKey is RDOWKNNPTOHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S/c36-31(24-34-23-30(14-15-32(34)37)40(38,39)35-20-6-7-21-35)33(29-13-12-26-10-4-5-11-28(26)22-29)18-16-27(17-19-33)25-8-2-1-3-9-25/h1-5,8-19,22-23,27H,6-7,20-21,24H2.
What are the key properties of 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one?
1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one has a molecular weight of 550.68 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-naphthalen-2-yl-4-phenylcyclohexa-2,5-dien-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one is sourced from PubChem (CID 146458332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).