methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate

C37H47N3O4 — CID 130269763

About methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate

methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate (PubChem CID 130269763) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate
• PubChem CID: 130269763
• Molecular Formula: C37H47N3O4
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.36
• IUPAC Name: methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCc2ccccc2CN2CCC3(CCN(C(=O)CNC(=O)CC45CC6CC(CC4C6)C5)C3)C2)cc1
• InChI: InChI=1S/C37H47N3O4/c1-44-35(43)30-10-7-26(8-11-30)6-9-29-4-2-3-5-31(29)23-39-14-12-36(24-39)13-15-40(25-36)34(42)22-38-33(41)21-37-19-27-16-28(20-37)18-32(37)17-27/h2-5,7-8,10-11,27-28,32H,6,9,12-25H2,1H3,(H,38,41)
• InChIKey: POPPRUFOGMFCSB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate (CID 130269763) is methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccccc2CN2CCC3(CCN(C(=O)CNC(=O)CC45CC6CC(CC4C6)C5)C3)C2)cc1.

What is the InChIKey of methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate?

The InChIKey is POPPRUFOGMFCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-44-35(43)30-10-7-26(8-11-30)6-9-29-4-2-3-5-31(29)23-39-14-12-36(24-39)13-15-40(25-36)34(42)22-38-33(41)21-37-19-27-16-28(20-37)18-32(37)17-27/h2-5,7-8,10-11,27-28,32H,6,9,12-25H2,1H3,(H,38,41).

What are the key properties of methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate?

methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate has a molecular weight of 597.80 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[2-[2-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]acetyl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethyl]benzoate is sourced from PubChem (CID 130269763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).