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

C38H43N3O5 — CID 146331101

About 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

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 (PubChem CID 146331101) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146331101
• Molecular Formula: C38H43N3O5
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.32
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(C(=O)Nc2c(CC)cccc2CC)[C@@H]2C=C[C@@]1([C@@H](Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2
• InChI: InChI=1S/C38H43N3O5/c1-4-27-11-10-12-28(5-2)34(27)40-36(42)32-31-19-20-38(46-31,33(32)37(43)45-6-3)35(39-30-13-8-7-9-14-30)29-17-15-26(16-18-29)25-41-21-23-44-24-22-41/h7-20,31,35,39H,4-6,21-25H2,1-3H3,(H,40,42)/t31-,35-,38+/m0/s1
• InChIKey: AHPIKDMKVJVXFE-ATEKEVOZSA-N
• XLogP: 6.00
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(C(=O)Nc2c(CC)cccc2CC)[C@@H]2C=C[C@@]1([C@@H](Nc1ccccc1)c1ccc(CN3CCOCC3)cc1)O2.

What is the InChIKey of 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?

The InChIKey is AHPIKDMKVJVXFE-ATEKEVOZSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-4-27-11-10-12-28(5-2)34(27)40-36(42)32-31-19-20-38(46-31,33(32)37(43)45-6-3)35(39-30-13-8-7-9-14-30)29-17-15-26(16-18-29)25-41-21-23-44-24-22-41/h7-20,31,35,39H,4-6,21-25H2,1-3H3,(H,40,42)/t31-,35-,38+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 621.78 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).