methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C29H33N3O6S — CID 165157268

IUPACmethyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NC2CCN(S(C)(=O)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C29H33N3O6S/c1-37-28(34)26-25(27(33)31-22-14-17-32(18-15-22)39(2,35)36)23-13-16-29(26,38-23)24(19-20-9-5-3-6-10-20)30-21-11-7-4-8-12-21/h3-13,16,22-24,30H,14-15,17-19H2,1-2H3,(H,31,33)
InChIKeyKHZYUFZKICMLTL-UHFFFAOYSA-N
MW551.67 g/mol
LogP2.43
Rot. Bonds9

About methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 165157268) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID165157268
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Namemethyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NC2CCN(S(C)(=O)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C29H33N3O6S/c1-37-28(34)26-25(27(33)31-22-14-17-32(18-15-22)39(2,35)36)23-13-16-29(26,38-23)24(19-20-9-5-3-6-10-20)30-21-11-7-4-8-12-21/h3-13,16,22-24,30H,14-15,17-19H2,1-2H3,(H,31,33)
InChIKeyKHZYUFZKICMLTL-UHFFFAOYSA-N
XLogP2.43
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331280
dimethyl 1-[(1S)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835082
dimethyl 1-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400381
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
2-amino-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide;hydrochloride
CID 119276757
methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331268
3,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 163363376
5-methyl-N-(1-methylsulfonylpiperidin-4-yl)furan-2-carboxamide
CID 47157349
N-(1-methylsulfonylpyrrolidin-3-yl)furan-2-carboxamide
CID 110871255
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
(2S)-2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 104897197

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 165157268) is methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)NC2CCN(S(C)(=O)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.
What is the InChIKey of methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is KHZYUFZKICMLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-37-28(34)26-25(27(33)31-22-14-17-32(18-15-22)39(2,35)36)23-13-16-29(26,38-23)24(19-20-9-5-3-6-10-20)30-21-11-7-4-8-12-21/h3-13,16,22-24,30H,14-15,17-19H2,1-2H3,(H,31,33).
What are the key properties of methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 165157268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).