(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone

C41H43N3O7 — CID 23757311

IUPAC(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]4C(=O)O[C@H](c5ccccc5)[C@@H](C)N(C)C(=O)CC/C=C/[C@H]4O[C@@]34C=CCN(Cc3ccccc3)C(=O)[C@@H]24)cc1
InChIInChI=1S/C41H43N3O7/c1-27-36(30-15-8-5-9-16-30)50-40(48)34-32(17-10-11-18-33(45)42(27)2)51-41-23-12-24-43(25-28-13-6-4-7-14-28)39(47)37(41)44(38(46)35(34)41)26-29-19-21-31(49-3)22-20-29/h4-10,12-17,19-23,27,32,34-37H,11,18,24-26H2,1-3H3/b17-10+/t27-,32-,34+,35+,36+,37-,41+/m1/s1
InChIKeyMDJUYRDNKKFHPD-FQINGVQCSA-N
MW689.81 g/mol
LogP4.86
Rot. Bonds6

About (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone

(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone (PubChem CID 23757311) has the molecular formula C41H43N3O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone.

Molecular Properties

Compound Name(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
PubChem CID23757311
Molecular FormulaC41H43N3O7
Molecular Weight689.81 g/mol
Exact Mass689.31
IUPAC Name(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]4C(=O)O[C@H](c5ccccc5)[C@@H](C)N(C)C(=O)CC/C=C/[C@H]4O[C@@]34C=CCN(Cc3ccccc3)C(=O)[C@@H]24)cc1
InChIInChI=1S/C41H43N3O7/c1-27-36(30-15-8-5-9-16-30)50-40(48)34-32(17-10-11-18-33(45)42(27)2)51-41-23-12-24-43(25-28-13-6-4-7-14-28)39(47)37(41)44(38(46)35(34)41)26-29-19-21-31(49-3)22-20-29/h4-10,12-17,19-23,27,32,34-37H,11,18,24-26H2,1-3H3/b17-10+/t27-,32-,34+,35+,36+,37-,41+/m1/s1
InChIKeyMDJUYRDNKKFHPD-FQINGVQCSA-N
XLogP4.86
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.81
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone?
The IUPAC name of (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone (CID 23757311) is (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone.
What is the SMILES notation for (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone?
The canonical SMILES for (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone is COc1ccc(CN2C(=O)[C@@H]3[C@H]4C(=O)O[C@H](c5ccccc5)[C@@H](C)N(C)C(=O)CC/C=C/[C@H]4O[C@@]34C=CCN(Cc3ccccc3)C(=O)[C@@H]24)cc1.
What is the InChIKey of (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone?
The InChIKey is MDJUYRDNKKFHPD-FQINGVQCSA-N. The full InChI is InChI=1S/C41H43N3O7/c1-27-36(30-15-8-5-9-16-30)50-40(48)34-32(17-10-11-18-33(45)42(27)2)51-41-23-12-24-43(25-28-13-6-4-7-14-28)39(47)37(41)44(38(46)35(34)41)26-29-19-21-31(49-3)22-20-29/h4-10,12-17,19-23,27,32,34-37H,11,18,24-26H2,1-3H3/b17-10+/t27-,32-,34+,35+,36+,37-,41+/m1/s1.
What are the key properties of (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone?
(1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone has a molecular weight of 689.81 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,11S,13R,14E,20R,21R)-7-benzyl-4-[(4-methoxyphenyl)methyl]-19,20-dimethyl-21-phenyl-12,22-dioxa-4,7,19-triazatetracyclo[11.10.0.02,11.05,11]tricosa-9,14-diene-3,6,18,23-tetrone is sourced from PubChem (CID 23757311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).