[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C44H61BN4O7 — CID 143690008

IUPAC[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ccc(CN2C/C=C/CCCCCCC(B3OC4C[C@H]5C[C@@H](C[C@@]4(C)O3)C5(C)C)NC(=O)C3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2O)cc1
InChIInChI=1S/C44H61BN4O7/c1-43(2)33-22-34(43)25-44(3)38(23-33)55-45(56-44)39-16-10-8-6-5-7-9-13-21-47(26-30-17-19-35(53-4)20-18-30)41(51)49-29-36(24-37(49)40(50)46-39)54-42(52)48-27-31-14-11-12-15-32(31)28-48/h9,11-15,17-20,33-34,36-39,41,51H,5-8,10,16,21-29H2,1-4H3,(H,46,50)/b13-9+/t33-,34+,36-,37?,38?,39?,41?,44-/m1/s1
InChIKeyLEYQUTPQAGIGHY-SCROMUBKSA-N
MW768.81 g/mol
LogP6.42
Rot. Bonds5

About [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 143690008) has the molecular formula C44H61BN4O7 and a molecular weight of 768.81 g/mol. Its IUPAC name is [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID143690008
Molecular FormulaC44H61BN4O7
Molecular Weight768.81 g/mol
Exact Mass768.46
IUPAC Name[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ccc(CN2C/C=C/CCCCCCC(B3OC4C[C@H]5C[C@@H](C[C@@]4(C)O3)C5(C)C)NC(=O)C3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2O)cc1
InChIInChI=1S/C44H61BN4O7/c1-43(2)33-22-34(43)25-44(3)38(23-33)55-45(56-44)39-16-10-8-6-5-7-9-13-21-47(26-30-17-19-35(53-4)20-18-30)41(51)49-29-36(24-37(49)40(50)46-39)54-42(52)48-27-31-14-11-12-15-32(31)28-48/h9,11-15,17-20,33-34,36-39,41,51H,5-8,10,16,21-29H2,1-4H3,(H,46,50)/b13-9+/t33-,34+,36-,37?,38?,39?,41?,44-/m1/s1
InChIKeyLEYQUTPQAGIGHY-SCROMUBKSA-N
XLogP6.42
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.81
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 143690008) is [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-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,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is COc1ccc(CN2C/C=C/CCCCCCC(B3OC4C[C@H]5C[C@@H](C[C@@]4(C)O3)C5(C)C)NC(=O)C3C[C@@H](OC(=O)N4Cc5ccccc5C4)CN3C2O)cc1.
What is the InChIKey of [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LEYQUTPQAGIGHY-SCROMUBKSA-N. The full InChI is InChI=1S/C44H61BN4O7/c1-43(2)33-22-34(43)25-44(3)38(23-33)55-45(56-44)39-16-10-8-6-5-7-9-13-21-47(26-30-17-19-35(53-4)20-18-30)41(51)49-29-36(24-37(49)40(50)46-39)54-42(52)48-27-31-14-11-12-15-32(31)28-48/h9,11-15,17-20,33-34,36-39,41,51H,5-8,10,16,21-29H2,1-4H3,(H,46,50)/b13-9+/t33-,34+,36-,37?,38?,39?,41?,44-/m1/s1.
What are the key properties of [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
[(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 768.81 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,18R)-2-hydroxy-3-[(4-methoxyphenyl)methyl]-15-oxo-13-[(1S,3R,9R)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143690008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).