(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione

C28H35NO2 — CID 163185665

IUPAC(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
SMILESC=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/C(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C28H35NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22,25H,1,10-16,18H2,2-4H3/b20-17+/t22-,25-/m0/s1
InChIKeyPHUAYLJMFGOQPC-CIQIACKXSA-N
MW417.59 g/mol
LogP5.82
Rot. Bonds3

About (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione

(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione (PubChem CID 163185665) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione.

Molecular Properties

Compound Name(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
PubChem CID163185665
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
SMILESC=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/C(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C
InChIInChI=1S/C28H35NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22,25H,1,10-16,18H2,2-4H3/b20-17+/t22-,25-/m0/s1
InChIKeyPHUAYLJMFGOQPC-CIQIACKXSA-N
XLogP5.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The IUPAC name of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione (CID 163185665) is (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione.
What is the SMILES notation for (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The canonical SMILES for (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione is C=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/C(=O)C1)N(CCc1ccccc1)C3=O)C2(C)C.
What is the InChIKey of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
The InChIKey is PHUAYLJMFGOQPC-CIQIACKXSA-N. The full InChI is InChI=1S/C28H35NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22,25H,1,10-16,18H2,2-4H3/b20-17+/t22-,25-/m0/s1.
What are the key properties of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione?
(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione has a molecular weight of 417.59 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione is sourced from PubChem (CID 163185665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).