[(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate

C42H47ClN2O6 — CID 67420081

About [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate

[(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate (PubChem CID 67420081) has the molecular formula C42H47ClN2O6 and a molecular weight of 711.30 g/mol. Its IUPAC name is [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate
• PubChem CID: 67420081
• Molecular Formula: C42H47ClN2O6
• Molecular Weight: 711.30 g/mol
• Exact Mass: 710.31
• IUPAC Name: [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate
• SMILES: COc1ccccc1COCCCOc1ccc(C2=C(COC(=O)Cc3ccccc3OC)[C@H]3CN(CCc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1
• InChI: InChI=1S/C42H47ClN2O6/c1-47-40-10-5-3-8-32(40)24-42(46)51-29-38-37(25-35-26-45(27-39(38)44-35)21-20-30-12-16-34(43)17-13-30)31-14-18-36(19-15-31)50-23-7-22-49-28-33-9-4-6-11-41(33)48-2/h3-6,8-19,35,39,44H,7,20-29H2,1-2H3/t35-,39-/m1/s1
• InChIKey: QESCRMJAJBGRDV-JGBHCADMSA-N
• XLogP: 7.17
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.30
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate?

The IUPAC name of [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate (CID 67420081) is [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate.

What is the SMILES notation for [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate?

The canonical SMILES for [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate is COc1ccccc1COCCCOc1ccc(C2=C(COC(=O)Cc3ccccc3OC)[C@H]3CN(CCc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1.

What is the InChIKey of [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate?

The InChIKey is QESCRMJAJBGRDV-JGBHCADMSA-N. The full InChI is InChI=1S/C42H47ClN2O6/c1-47-40-10-5-3-8-32(40)24-42(46)51-29-38-37(25-35-26-45(27-39(38)44-35)21-20-30-12-16-34(43)17-13-30)31-14-18-36(19-15-31)50-23-7-22-49-28-33-9-4-6-11-41(33)48-2/h3-6,8-19,35,39,44H,7,20-29H2,1-2H3/t35-,39-/m1/s1.

What are the key properties of [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate?

[(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate has a molecular weight of 711.30 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[2-(4-chlorophenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-6-yl]methyl 2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 67420081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).