[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate

C39H41NO6 — CID 10817651

About [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate (PubChem CID 10817651) has the molecular formula C39H41NO6 and a molecular weight of 619.76 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate
• PubChem CID: 10817651
• Molecular Formula: C39H41NO6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.29
• IUPAC Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate
• SMILES: COc1ccc(N(CCc2ccc3c(c2)OCO3)C(=O)CC(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C39H41NO6/c1-38(2)31-18-20-39(38,3)36(30-11-7-9-26-8-5-6-10-29(26)30)37(31)46-35(42)23-34(41)40(27-13-15-28(43-4)16-14-27)21-19-25-12-17-32-33(22-25)45-24-44-32/h5-17,22,31,36-37H,18-21,23-24H2,1-4H3/t31-,36-,37-,39+/m1/s1
• InChIKey: DLBRPPIHHMDTJZ-ARSOQIJUSA-N
• XLogP: 7.69
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate?

The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate (CID 10817651) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate.

What is the SMILES notation for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate?

The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate is COc1ccc(N(CCc2ccc3c(c2)OCO3)C(=O)CC(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)cc1.

What is the InChIKey of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate?

The InChIKey is DLBRPPIHHMDTJZ-ARSOQIJUSA-N. The full InChI is InChI=1S/C39H41NO6/c1-38(2)31-18-20-39(38,3)36(30-11-7-9-26-8-5-6-10-29(26)30)37(31)46-35(42)23-34(41)40(27-13-15-28(43-4)16-14-27)21-19-25-12-17-32-33(22-25)45-24-44-32/h5-17,22,31,36-37H,18-21,23-24H2,1-4H3/t31-,36-,37-,39+/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] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate?

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate has a molecular weight of 619.76 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate is sourced from PubChem (CID 10817651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).