(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C28H22N6O5 — CID 6639318

IUPAC(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC=C1[C@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H22N6O5/c35-21-13-11-18(12-14-21)24-22-15-16-29-25(36)31(19-7-3-1-4-8-19)27(38)33(29)23(22)17-30-26(37)32(28(39)34(24)30)20-9-5-2-6-10-20/h1-15,23-24,35H,16-17H2/t23-,24+/m1/s1
InChIKeyMYKVGDWKOCFSCX-RPWUZVMVSA-N
MW522.52 g/mol
LogP1.40
Rot. Bonds3

About (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639318) has the molecular formula C28H22N6O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639318
Molecular FormulaC28H22N6O5
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC Name(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC=C1[C@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H22N6O5/c35-21-13-11-18(12-14-21)24-22-15-16-29-25(36)31(19-7-3-1-4-8-19)27(38)33(29)23(22)17-30-26(37)32(28(39)34(24)30)20-9-5-2-6-10-20/h1-15,23-24,35H,16-17H2/t23-,24+/m1/s1
InChIKeyMYKVGDWKOCFSCX-RPWUZVMVSA-N
XLogP1.40
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639318) is (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=c1n(-c2ccccc2)c(=O)n2n1CC=C1[C@H]2Cn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is MYKVGDWKOCFSCX-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H22N6O5/c35-21-13-11-18(12-14-21)24-22-15-16-29-25(36)31(19-7-3-1-4-8-19)27(38)33(29)23(22)17-30-26(37)32(28(39)34(24)30)20-9-5-2-6-10-20/h1-15,23-24,35H,16-17H2/t23-,24+/m1/s1.
What are the key properties of (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 522.52 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).