(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

C51H33NO4 — CID 139045220

IUPAC(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Oc1ccc(-c3ccccc3)cc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C51H33NO4/c53-47-45-46(48(54)52(47)41-26-14-15-27-42(41)56-36-30-28-33(29-31-36)32-16-4-1-5-17-32)51(35-20-8-3-9-21-35)44-40-25-13-11-23-38(40)37-22-10-12-24-39(37)43(44)50(45,49(51)55)34-18-6-2-7-19-34/h1-31,45-46H/t45-,46+,50+,51-
InChIKeyMXSDBEWRBJOKIO-KVEWVQAJSA-N
MW723.83 g/mol
LogP10.43
Rot. Bonds6

About (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (PubChem CID 139045220) has the molecular formula C51H33NO4 and a molecular weight of 723.83 g/mol. Its IUPAC name is (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

Molecular Properties

Compound Name(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
PubChem CID139045220
Molecular FormulaC51H33NO4
Molecular Weight723.83 g/mol
Exact Mass723.24
IUPAC Name(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Oc1ccc(-c3ccccc3)cc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C51H33NO4/c53-47-45-46(48(54)52(47)41-26-14-15-27-42(41)56-36-30-28-33(29-31-36)32-16-4-1-5-17-32)51(35-20-8-3-9-21-35)44-40-25-13-11-23-38(40)37-22-10-12-24-39(37)43(44)50(45,49(51)55)34-18-6-2-7-19-34/h1-31,45-46H/t45-,46+,50+,51-
InChIKeyMXSDBEWRBJOKIO-KVEWVQAJSA-N
XLogP10.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione with MolForge

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Related Compounds

(1S,16R,17R,21S)-19-naphthalen-1-yl-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 15426014
(1S,16S,17R,21S)-19-(2-ethylphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 102140398
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724064
4-(2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 5036309
(1S,2S,6S,7R)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623
4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 2833387
(14S,15R,19S,20S)-17-(2-methylphenyl)-14,20-diphenyl-17-azaheptacyclo[10.9.2.114,20.05,22.08,23.013,21.015,19]tetracosa-1,3,5(22),6,8(23),9,11,13(21)-octaene-16,18,24-trione
CID 102140400
(1S,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99724508
(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124909059
8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3107650
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721937
(1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652583

Frequently Asked Questions

What is the IUPAC name of (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The IUPAC name of (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (CID 139045220) is (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.
What is the SMILES notation for (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The canonical SMILES for (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Oc1ccc(-c3ccccc3)cc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The InChIKey is MXSDBEWRBJOKIO-KVEWVQAJSA-N. The full InChI is InChI=1S/C51H33NO4/c53-47-45-46(48(54)52(47)41-26-14-15-27-42(41)56-36-30-28-33(29-31-36)32-16-4-1-5-17-32)51(35-20-8-3-9-21-35)44-40-25-13-11-23-38(40)37-22-10-12-24-39(37)43(44)50(45,49(51)55)34-18-6-2-7-19-34/h1-31,45-46H/t45-,46+,50+,51-.
What are the key properties of (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
(1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione has a molecular weight of 723.83 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17R,21S)-1,16-diphenyl-19-[2-(4-phenylphenoxy)phenyl]-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is sourced from PubChem (CID 139045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).