(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione

C18H19NO3 — CID 56927140

IUPAC(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione
SMILESCO[C@@]12N=C(C)[C@H]3C(=O)[C@@H](C1=O)[C@@H](c1ccccc1)[C@H](C)[C@H]32
InChIInChI=1S/C18H19NO3/c1-9-12(11-7-5-4-6-8-11)14-16(20)13-10(2)19-18(22-3,15(9)13)17(14)21/h4-9,12-15H,1-3H3/t9-,12+,13+,14-,15+,18+/m0/s1
InChIKeyYMCZYRUBXNUNST-RWNMRBQOSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds2

About (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione

(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione (PubChem CID 56927140) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione.

Molecular Properties

Compound Name(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione
PubChem CID56927140
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione
SMILESCO[C@@]12N=C(C)[C@H]3C(=O)[C@@H](C1=O)[C@@H](c1ccccc1)[C@H](C)[C@H]32
InChIInChI=1S/C18H19NO3/c1-9-12(11-7-5-4-6-8-11)14-16(20)13-10(2)19-18(22-3,15(9)13)17(14)21/h4-9,12-15H,1-3H3/t9-,12+,13+,14-,15+,18+/m0/s1
InChIKeyYMCZYRUBXNUNST-RWNMRBQOSA-N
XLogP2.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione with MolForge

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Related Compounds

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1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
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(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene
CID 27600713
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
[(3R)-2,5-dimethyl-3,4-diphenylcyclopentyl]oxy-trimethylsilane
CID 135036107
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
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(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione?
The IUPAC name of (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione (CID 56927140) is (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione.
What is the SMILES notation for (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione?
The canonical SMILES for (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione is CO[C@@]12N=C(C)[C@H]3C(=O)[C@@H](C1=O)[C@@H](c1ccccc1)[C@H](C)[C@H]32.
What is the InChIKey of (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione?
The InChIKey is YMCZYRUBXNUNST-RWNMRBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-9-12(11-7-5-4-6-8-11)14-16(20)13-10(2)19-18(22-3,15(9)13)17(14)21/h4-9,12-15H,1-3H3/t9-,12+,13+,14-,15+,18+/m0/s1.
What are the key properties of (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione?
(1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione has a molecular weight of 297.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,8S,9S)-3-methoxy-5,8-dimethyl-9-phenyl-4-azatricyclo[4.3.1.03,7]dec-4-ene-2,10-dione is sourced from PubChem (CID 56927140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).