[(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C43H57BN4O7 — CID 70298708

About [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70298708) has the molecular formula C43H57BN4O7 and a molecular weight of 752.76 g/mol. Its IUPAC name is [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70298708
• Molecular Formula: C43H57BN4O7
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.43
• IUPAC Name: [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: COc1ccc(CN2C/C=C/CCCCCC[C@@H](B3OC4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3)NC(=O)C3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2=O)cc1
• InChI: InChI=1S/C43H57BN4O7/c1-42(2)32-22-36(42)43(3)37(23-32)54-44(55-43)38-16-10-8-6-5-7-9-13-21-46(25-29-17-19-33(52-4)20-18-29)40(50)48-28-34(24-35(48)39(49)45-38)53-41(51)47-26-30-14-11-12-15-31(30)27-47/h9,11-15,17-20,32,34-38H,5-8,10,16,21-28H2,1-4H3,(H,45,49)/b13-9+/t32-,34-,35?,36-,37?,38+,43-/m1/s1
• InChIKey: BNSXLNXJMRFDGC-DDZFGOHVSA-N
• XLogP: 6.88
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70298708) is [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is COc1ccc(CN2C/C=C/CCCCCC[C@@H](B3OC4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3)NC(=O)C3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2=O)cc1.

What is the InChIKey of [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is BNSXLNXJMRFDGC-DDZFGOHVSA-N. The full InChI is InChI=1S/C43H57BN4O7/c1-42(2)32-22-36(42)43(3)37(23-32)54-44(55-43)38-16-10-8-6-5-7-9-13-21-46(25-29-17-19-33(52-4)20-18-29)40(50)48-28-34(24-35(48)39(49)45-38)53-41(51)47-26-30-14-11-12-15-31(30)27-47/h9,11-15,17-20,32,34-38H,5-8,10,16,21-28H2,1-4H3,(H,45,49)/b13-9+/t32-,34-,35?,36-,37?,38+,43-/m1/s1.

What are the key properties of [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 752.76 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70298708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).