(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one

C26H29NO — CID 11036069

IUPAC(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one
SMILESCC[C@@]12CCCC3=C1N(CCC2)C(=O)[C@H](c1ccccc1)[C@@H]3c1ccccc1
InChIInChI=1S/C26H29NO/c1-2-26-16-9-15-21-22(19-11-5-3-6-12-19)23(20-13-7-4-8-14-20)25(28)27(24(21)26)18-10-17-26/h3-8,11-14,22-23H,2,9-10,15-18H2,1H3/t22-,23-,26+/m1/s1
InChIKeyZMCOKJKDSHDZAH-PLXFJCCSSA-N
MW371.52 g/mol
LogP6.02
Rot. Bonds3

About (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one

(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one (PubChem CID 11036069) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one.

Molecular Properties

Compound Name(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one
PubChem CID11036069
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one
SMILESCC[C@@]12CCCC3=C1N(CCC2)C(=O)[C@H](c1ccccc1)[C@@H]3c1ccccc1
InChIInChI=1S/C26H29NO/c1-2-26-16-9-15-21-22(19-11-5-3-6-12-19)23(20-13-7-4-8-14-20)25(28)27(24(21)26)18-10-17-26/h3-8,11-14,22-23H,2,9-10,15-18H2,1H3/t22-,23-,26+/m1/s1
InChIKeyZMCOKJKDSHDZAH-PLXFJCCSSA-N
XLogP6.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one?
The IUPAC name of (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one (CID 11036069) is (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one.
What is the SMILES notation for (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one?
The canonical SMILES for (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one is CC[C@@]12CCCC3=C1N(CCC2)C(=O)[C@H](c1ccccc1)[C@@H]3c1ccccc1.
What is the InChIKey of (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one?
The InChIKey is ZMCOKJKDSHDZAH-PLXFJCCSSA-N. The full InChI is InChI=1S/C26H29NO/c1-2-26-16-9-15-21-22(19-11-5-3-6-12-19)23(20-13-7-4-8-14-20)25(28)27(24(21)26)18-10-17-26/h3-8,11-14,22-23H,2,9-10,15-18H2,1H3/t22-,23-,26+/m1/s1.
What are the key properties of (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one?
(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one has a molecular weight of 371.52 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one is sourced from PubChem (CID 11036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).