6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione

C31H38N2O3 — CID 155383972

IUPAC6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione
SMILESCCC1CCCC2C1CC1C2CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C1CCc1ccccc1
InChIInChI=1S/C31H38N2O3/c1-3-21-11-7-14-24-25(21)18-27-26(24)19-29-30(34)32(22-12-8-13-23(17-22)36-2)31(35)33(29)28(27)16-15-20-9-5-4-6-10-20/h4-6,8-10,12-13,17,21,24-29H,3,7,11,14-16,18-19H2,1-2H3
InChIKeyJCSICFJUTOXYLV-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.32
Rot. Bonds6

About 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione

6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione (PubChem CID 155383972) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione.

Molecular Properties

Compound Name6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione
PubChem CID155383972
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione
SMILESCCC1CCCC2C1CC1C2CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C1CCc1ccccc1
InChIInChI=1S/C31H38N2O3/c1-3-21-11-7-14-24-25(21)18-27-26(24)19-29-30(34)32(22-12-8-13-23(17-22)36-2)31(35)33(29)28(27)16-15-20-9-5-4-6-10-20/h4-6,8-10,12-13,17,21,24-29H,3,7,11,14-16,18-19H2,1-2H3
InChIKeyJCSICFJUTOXYLV-UHFFFAOYSA-N
XLogP6.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 23306234
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CID 73202173
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CID 18608249
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CID 9419788
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
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CID 163121674

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione?
The IUPAC name of 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione (CID 155383972) is 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione.
What is the SMILES notation for 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione?
The canonical SMILES for 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione is CCC1CCCC2C1CC1C2CC2C(=O)N(c3cccc(OC)c3)C(=O)N2C1CCc1ccccc1.
What is the InChIKey of 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione?
The InChIKey is JCSICFJUTOXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-3-21-11-7-14-24-25(21)18-27-26(24)19-29-30(34)32(22-12-8-13-23(17-22)36-2)31(35)33(29)28(27)16-15-20-9-5-4-6-10-20/h4-6,8-10,12-13,17,21,24-29H,3,7,11,14-16,18-19H2,1-2H3.
What are the key properties of 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione?
6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione has a molecular weight of 486.66 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-13-(3-methoxyphenyl)-10-(2-phenylethyl)-11,13-diazatetracyclo[7.7.0.02,7.011,15]hexadecane-12,14-dione is sourced from PubChem (CID 155383972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).