(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

C41H29NO3 — CID 102140398

IUPAC(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
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C41H29NO3/c1-2-25-15-9-14-24-32(25)42-37(43)35-36(38(42)44)41(27-18-7-4-8-19-27)34-31-23-13-11-21-29(31)28-20-10-12-22-30(28)33(34)40(35,39(41)45)26-16-5-3-6-17-26/h3-24,35-36H,2H2,1H3/t35-,36+,40-,41-/m0/s1
InChIKeyDLCYVAKKYGCXID-QFMXGDCESA-N
MW583.69 g/mol
LogP7.53
Rot. Bonds4

About (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

(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 (PubChem CID 102140398) has the molecular formula C41H29NO3 and a molecular weight of 583.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102140398
Molecular FormulaC41H29NO3
Molecular Weight583.69 g/mol
Exact Mass583.21
IUPAC Name(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
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C41H29NO3/c1-2-25-15-9-14-24-32(25)42-37(43)35-36(38(42)44)41(27-18-7-4-8-19-27)34-31-23-13-11-21-29(31)28-20-10-12-22-30(28)33(34)40(35,39(41)45)26-16-5-3-6-17-26/h3-24,35-36H,2H2,1H3/t35-,36+,40-,41-/m0/s1
InChIKeyDLCYVAKKYGCXID-QFMXGDCESA-N
XLogP7.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.53
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of (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?
The InChIKey is DLCYVAKKYGCXID-QFMXGDCESA-N. The full InChI is InChI=1S/C41H29NO3/c1-2-25-15-9-14-24-32(25)42-37(43)35-36(38(42)44)41(27-18-7-4-8-19-27)34-31-23-13-11-21-29(31)28-20-10-12-22-30(28)33(34)40(35,39(41)45)26-16-5-3-6-17-26/h3-24,35-36H,2H2,1H3/t35-,36+,40-,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.69 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).