[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate

C33H39NO4 — CID 10601880

About [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate

[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate (PubChem CID 10601880) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
• PubChem CID: 10601880
• Molecular Formula: C33H39NO4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.29
• IUPAC Name: [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
• SMILES: CCCN(C(=O)CC(=O)O[C@H]1[C@@H]2CC[C@](C)([C@H]1c1ccc3ccccc3c1)C2(C)C)c1ccc(OC)cc1
• InChI: InChI=1S/C33H39NO4/c1-6-19-34(25-13-15-26(37-5)16-14-25)28(35)21-29(36)38-31-27-17-18-33(4,32(27,2)3)30(31)24-12-11-22-9-7-8-10-23(22)20-24/h7-16,20,27,30-31H,6,17-19,21H2,1-5H3/t27-,30-,31-,33+/m0/s1
• InChIKey: NTXAWPOLTQFJSA-GVPIEBCOSA-N
• XLogP: 7.13
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	7.13
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 [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?

The IUPAC name of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate (CID 10601880) is [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate.

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

The canonical SMILES for [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate is CCCN(C(=O)CC(=O)O[C@H]1[C@@H]2CC[C@](C)([C@H]1c1ccc3ccccc3c1)C2(C)C)c1ccc(OC)cc1.

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

The InChIKey is NTXAWPOLTQFJSA-GVPIEBCOSA-N. The full InChI is InChI=1S/C33H39NO4/c1-6-19-34(25-13-15-26(37-5)16-14-25)28(35)21-29(36)38-31-27-17-18-33(4,32(27,2)3)30(31)24-12-11-22-9-7-8-10-23(22)20-24/h7-16,20,27,30-31H,6,17-19,21H2,1-5H3/t27-,30-,31-,33+/m0/s1.

What are the key properties of [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?

[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate has a molecular weight of 513.68 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate is sourced from PubChem (CID 10601880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).