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

C30H33N3O5 — CID 146331280

IUPACmethyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NC2CCN(C(C)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C30H33N3O5/c1-20(34)33-17-14-23(15-18-33)32-28(35)26-24-13-16-30(38-24,27(26)29(36)37-2)25(19-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-13,16,23-25,31H,14-15,17-19H2,1-2H3,(H,32,35)
InChIKeyKNBNBDREKFOXGL-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.01
Rot. Bonds8

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

methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331280) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID146331280
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Namemethyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NC2CCN(C(C)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C30H33N3O5/c1-20(34)33-17-14-23(15-18-33)32-28(35)26-24-13-16-30(38-24,27(26)29(36)37-2)25(19-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-13,16,23-25,31H,14-15,17-19H2,1-2H3,(H,32,35)
InChIKeyKNBNBDREKFOXGL-UHFFFAOYSA-N
XLogP3.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[4-[[(2R)-1-phenylpropan-2-yl]amino]piperidin-1-yl]ethanone
CID 94923523
N-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119275880
ethyl (1R,4S)-1-[(S)-anilino-[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2,6-diethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331101
(2S)-2-amino-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119307382
4-[(2-acetamido-3-phenylpropanoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 6487275
2-amino-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide;hydrochloride
CID 119276757
2-amino-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-phenylpropanamide
CID 119861342
4-methoxy-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108548897
2-chloro-N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 108564353

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of 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) is methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)NC2CCN(C(C)=O)CC2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.
What is the InChIKey of methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is KNBNBDREKFOXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20(34)33-17-14-23(15-18-33)32-28(35)26-24-13-16-30(38-24,27(26)29(36)37-2)25(19-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-13,16,23-25,31H,14-15,17-19H2,1-2H3,(H,32,35).
What are the key properties of methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-acetylpiperidin-4-yl)carbamoyl]-1-(1-anilino-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).