(1S,16R,17R,21S)-19-(3-methylphenyl)-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

C40H27NO3 — CID 11813800

IUPAC(1S,16R,17R,21S)-19-(3-methylphenyl)-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
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)c3c2c2ccccc2c2ccccc32)c1
InChIInChI=1S/C40H27NO3/c1-24-13-12-18-27(23-24)41-36(42)34-35(37(41)43)40(26-16-6-3-7-17-26)33-31-22-11-9-20-29(31)28-19-8-10-21-30(28)32(33)39(34,38(40)44)25-14-4-2-5-15-25/h2-23,34-35H,1H3/t34-,35+,39+,40-
InChIKeyMYSIJWJTCAEZQS-DFEXOLERSA-N
MW569.66 g/mol
LogP7.28
Rot. Bonds3

About (1S,16R,17R,21S)-19-(3-methylphenyl)-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

(1S,16R,17R,21S)-19-(3-methylphenyl)-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 (PubChem CID 11813800) has the molecular formula C40H27NO3 and a molecular weight of 569.66 g/mol. Its IUPAC name is (1S,16R,17R,21S)-19-(3-methylphenyl)-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.

Molecular Properties

Compound Name(1S,16R,17R,21S)-19-(3-methylphenyl)-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
PubChem CID11813800
Molecular FormulaC40H27NO3
Molecular Weight569.66 g/mol
Exact Mass569.20
IUPAC Name(1S,16R,17R,21S)-19-(3-methylphenyl)-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
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)c3c2c2ccccc2c2ccccc32)c1
InChIInChI=1S/C40H27NO3/c1-24-13-12-18-27(23-24)41-36(42)34-35(37(41)43)40(26-16-6-3-7-17-26)33-31-22-11-9-20-29(31)28-19-8-10-21-30(28)32(33)39(34,38(40)44)25-14-4-2-5-15-25/h2-23,34-35H,1H3/t34-,35+,39+,40-
InChIKeyMYSIJWJTCAEZQS-DFEXOLERSA-N
XLogP7.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-19-(3-methylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16R,17R,21S)-19-(3-methylphenyl)-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?
The IUPAC name of (1S,16R,17R,21S)-19-(3-methylphenyl)-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 11813800) is (1S,16R,17R,21S)-19-(3-methylphenyl)-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.
What is the SMILES notation for (1S,16R,17R,21S)-19-(3-methylphenyl)-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?
The canonical SMILES for (1S,16R,17R,21S)-19-(3-methylphenyl)-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 is Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@]3(c3ccccc3)c3c2c2ccccc2c2ccccc32)c1.
What is the InChIKey of (1S,16R,17R,21S)-19-(3-methylphenyl)-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?
The InChIKey is MYSIJWJTCAEZQS-DFEXOLERSA-N. The full InChI is InChI=1S/C40H27NO3/c1-24-13-12-18-27(23-24)41-36(42)34-35(37(41)43)40(26-16-6-3-7-17-26)33-31-22-11-9-20-29(31)28-19-8-10-21-30(28)32(33)39(34,38(40)44)25-14-4-2-5-15-25/h2-23,34-35H,1H3/t34-,35+,39+,40-.
What are the key properties of (1S,16R,17R,21S)-19-(3-methylphenyl)-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?
(1S,16R,17R,21S)-19-(3-methylphenyl)-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 has a molecular weight of 569.66 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17R,21S)-19-(3-methylphenyl)-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 is sourced from PubChem (CID 11813800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).