methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C32H32N4O5 — CID 146331054

IUPACmethyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NCCNC(=O)Nc2ccccc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C32H32N4O5/c1-40-30(38)28-27(29(37)33-19-20-34-31(39)36-24-15-9-4-10-16-24)25-17-18-32(28,41-25)26(21-22-11-5-2-6-12-22)35-23-13-7-3-8-14-23/h2-18,25-26,35H,19-21H2,1H3,(H,33,37)(H2,34,36,39)
InChIKeyDLUBNLGMFHSWNF-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.82
Rot. Bonds11

About methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331054) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID146331054
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Namemethyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)NCCNC(=O)Nc2ccccc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
InChIInChI=1S/C32H32N4O5/c1-40-30(38)28-27(29(37)33-19-20-34-31(39)36-24-15-9-4-10-16-24)25-17-18-32(28,41-25)26(21-22-11-5-2-6-12-22)35-23-13-7-3-8-14-23/h2-18,25-26,35H,19-21H2,1H3,(H,33,37)(H2,34,36,39)
InChIKeyDLUBNLGMFHSWNF-UHFFFAOYSA-N
XLogP3.82
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-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 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331213
dimethyl 1-[(1S)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835082
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-[1-anilino-2-(3-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400381
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400317
3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 146331212
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400364
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
[4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157223
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331054) is methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)NCCNC(=O)Nc2ccccc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.
What is the InChIKey of methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is DLUBNLGMFHSWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-40-30(38)28-27(29(37)33-19-20-34-31(39)36-24-15-9-4-10-16-24)25-17-18-32(28,41-25)26(21-22-11-5-2-6-12-22)35-23-13-7-3-8-14-23/h2-18,25-26,35H,19-21H2,1H3,(H,33,37)(H2,34,36,39).
What are the key properties of methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-anilino-2-phenylethyl)-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).