(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

C23H25NO2 — CID 125036332

IUPAC(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C23H25NO2/c1-22(2)15-9-10-23(22,3)19-14-11-13(16(15)19)17-18(14)21(26)24(20(17)25)12-7-5-4-6-8-12/h4-8,13-15,17-18H,9-11H2,1-3H3/t13-,14+,15+,17-,18-,23-/m1/s1
InChIKeyVSHZRTNKMMJCAE-AKIIRPQGSA-N
MW347.46 g/mol
LogP4.19
Rot. Bonds1

About (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (PubChem CID 125036332) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.

Molecular Properties

Compound Name(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
PubChem CID125036332
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C23H25NO2/c1-22(2)15-9-10-23(22,3)19-14-11-13(16(15)19)17-18(14)21(26)24(20(17)25)12-7-5-4-6-8-12/h4-8,13-15,17-18H,9-11H2,1-3H3/t13-,14+,15+,17-,18-,23-/m1/s1
InChIKeyVSHZRTNKMMJCAE-AKIIRPQGSA-N
XLogP4.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The IUPAC name of (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (CID 125036332) is (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.
What is the SMILES notation for (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The canonical SMILES for (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The InChIKey is VSHZRTNKMMJCAE-AKIIRPQGSA-N. The full InChI is InChI=1S/C23H25NO2/c1-22(2)15-9-10-23(22,3)19-14-11-13(16(15)19)17-18(14)21(26)24(20(17)25)12-7-5-4-6-8-12/h4-8,13-15,17-18H,9-11H2,1-3H3/t13-,14+,15+,17-,18-,23-/m1/s1.
What are the key properties of (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
(1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione has a molecular weight of 347.46 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,8S,9R,13R)-3,15,15-trimethyl-11-phenyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is sourced from PubChem (CID 125036332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).