(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone

C41H43N3O7 — CID 23806092

IUPAC(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-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/CN(Cc5ccccc5)C(=O)[C@H]2[C@@]32C=C[C@@H]4O2)cc1
InChIInChI=1S/C41H43N3O7/c1-27-36(30-15-9-5-10-16-30)50-40(48)34-32-22-23-41(51-32)35(34)38(46)44(26-29-18-20-31(49-3)21-19-29)37(41)39(47)43(25-28-13-7-4-8-14-28)24-12-6-11-17-33(45)42(27)2/h4-10,12-16,18-23,27,32,34-37H,11,17,24-26H2,1-3H3/b12-6+/t27-,32+,34-,35-,36+,37+,41-/m1/s1
InChIKeyMKKAQGKLIJUCCT-FMHDVSMUSA-N
MW689.81 g/mol
LogP4.86
Rot. Bonds6

About (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone

(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone (PubChem CID 23806092) has the molecular formula C41H43N3O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone.

Molecular Properties

Compound Name(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone
PubChem CID23806092
Molecular FormulaC41H43N3O7
Molecular Weight689.81 g/mol
Exact Mass689.31
IUPAC Name(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-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/CN(Cc5ccccc5)C(=O)[C@H]2[C@@]32C=C[C@@H]4O2)cc1
InChIInChI=1S/C41H43N3O7/c1-27-36(30-15-9-5-10-16-30)50-40(48)34-32-22-23-41(51-32)35(34)38(46)44(26-29-18-20-31(49-3)21-19-29)37(41)39(47)43(25-28-13-7-4-8-14-28)24-12-6-11-17-33(45)42(27)2/h4-10,12-16,18-23,27,32,34-37H,11,17,24-26H2,1-3H3/b12-6+/t27-,32+,34-,35-,36+,37+,41-/m1/s1
InChIKeyMKKAQGKLIJUCCT-FMHDVSMUSA-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,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone?
The IUPAC name of (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone (CID 23806092) is (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone.
What is the SMILES notation for (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone?
The canonical SMILES for (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-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/CN(Cc5ccccc5)C(=O)[C@H]2[C@@]32C=C[C@@H]4O2)cc1.
What is the InChIKey of (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone?
The InChIKey is MKKAQGKLIJUCCT-FMHDVSMUSA-N. The full InChI is InChI=1S/C41H43N3O7/c1-27-36(30-15-9-5-10-16-30)50-40(48)34-32-22-23-41(51-32)35(34)38(46)44(26-29-18-20-31(49-3)21-19-29)37(41)39(47)43(25-28-13-7-4-8-14-28)24-12-6-11-17-33(45)42(27)2/h4-10,12-16,18-23,27,32,34-37H,11,17,24-26H2,1-3H3/b12-6+/t27-,32+,34-,35-,36+,37+,41-/m1/s1.
What are the key properties of (1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone?
(1R,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-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,2S,5R,9E,15R,16R,19S,20S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-14,15-dimethyl-16-phenyl-17,23-dioxa-4,7,14-triazatetracyclo[18.2.1.01,5.02,19]tricosa-9,21-diene-3,6,13,18-tetrone is sourced from PubChem (CID 23806092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).