[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

C38H45NO4 — CID 10940865

About [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 10940865) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
• PubChem CID: 10940865
• Molecular Formula: C38H45NO4
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.33
• IUPAC Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(N2C[C@H](C3CCCCC3)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2=O)cc1
• InChI: InChI=1S/C38H45NO4/c1-37(2)31-21-22-38(37,3)33(29-16-10-14-24-13-8-9-15-28(24)29)34(31)43-36(41)32-30(25-11-6-5-7-12-25)23-39(35(32)40)26-17-19-27(42-4)20-18-26/h8-10,13-20,25,30-34H,5-7,11-12,21-23H2,1-4H3/t30-,31-,32?,33-,34-,38+/m1/s1
• InChIKey: IHDLWXCCZYBMHE-IEVJFNDLSA-N
• XLogP: 8.16
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 10940865) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@H](C3CCCCC3)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2=O)cc1.

What is the InChIKey of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?

The InChIKey is IHDLWXCCZYBMHE-IEVJFNDLSA-N. The full InChI is InChI=1S/C38H45NO4/c1-37(2)31-21-22-38(37,3)33(29-16-10-14-24-13-8-9-15-28(24)29)34(31)43-36(41)32-30(25-11-6-5-7-12-25)23-39(35(32)40)26-17-19-27(42-4)20-18-26/h8-10,13-20,25,30-34H,5-7,11-12,21-23H2,1-4H3/t30-,31-,32?,33-,34-,38+/m1/s1.

What are the key properties of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 579.78 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10940865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).