(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C31H31N3O3 — CID 135639484

IUPAC(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(O)c4ccccc4)CC(=O)N23)cc1
InChIInChI=1S/C31H31N3O3/c1-19(2)20-12-14-22(15-13-20)30-29-24(23-10-6-7-11-25(23)32-29)16-26-31(37)33(18-28(36)34(26)30)17-27(35)21-8-4-3-5-9-21/h3-15,19,26-27,30,32,35H,16-18H2,1-2H3/t26-,27?,30?/m0/s1
InChIKeyMHWKAOVULITPHV-WSEDSVFCSA-N
MW493.61 g/mol
LogP4.71
Rot. Bonds5

About (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 135639484) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID135639484
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(O)c4ccccc4)CC(=O)N23)cc1
InChIInChI=1S/C31H31N3O3/c1-19(2)20-12-14-22(15-13-20)30-29-24(23-10-6-7-11-25(23)32-29)16-26-31(37)33(18-28(36)34(26)30)17-27(35)21-8-4-3-5-9-21/h3-15,19,26-27,30,32,35H,16-18H2,1-2H3/t26-,27?,30?/m0/s1
InChIKeyMHWKAOVULITPHV-WSEDSVFCSA-N
XLogP4.71
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-butyl-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4318245
6-(2-hydroxy-2-phenylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3367577
2-(4-methoxyphenyl)-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4653311
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7000996
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
(2S,8R)-2-(4-aminophenyl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20637915
4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163131290
(2S,8R)-6-(2,2-dimethoxyethyl)-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6576600
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141

Frequently Asked Questions

What is the IUPAC name of (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 135639484) is (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(C)c1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(O)c4ccccc4)CC(=O)N23)cc1.
What is the InChIKey of (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is MHWKAOVULITPHV-WSEDSVFCSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-19(2)20-12-14-22(15-13-20)30-29-24(23-10-6-7-11-25(23)32-29)16-26-31(37)33(18-28(36)34(26)30)17-27(35)21-8-4-3-5-9-21/h3-15,19,26-27,30,32,35H,16-18H2,1-2H3/t26-,27?,30?/m0/s1.
What are the key properties of (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 493.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 135639484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).