methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate

C21H27NO3 — CID 24873614

IUPACmethyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2[C@H](C)CCC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H27NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,8-9,13,15,18-19H,6-7,10-12,14H2,1-2H3/b17-13+/t15-,18+,19+,21+/m1/s1
InChIKeyDBVRPCMOWGOVNY-GATMVNPVSA-N
MW341.45 g/mol
LogP4.04
Rot. Bonds2

About methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate

methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate (PubChem CID 24873614) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
PubChem CID24873614
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2[C@H](C)CCC[C@]23OC[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H27NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,8-9,13,15,18-19H,6-7,10-12,14H2,1-2H3/b17-13+/t15-,18+,19+,21+/m1/s1
InChIKeyDBVRPCMOWGOVNY-GATMVNPVSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate with MolForge

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Related Compounds

CID 10891499
CID 10891499
CID 101748098
CID 101748098
CID 11484689
CID 11484689
CID 46703393
CID 46703393
CID 46703396
CID 46703396
CID 101726586
CID 101726586
CID 101726588
CID 101726588
CID 101925343
CID 101925343

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate (CID 24873614) is methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate is COC(=O)/C=C1\CC[C@H]2[C@H](C)CCC[C@]23OC[C@@H](c2ccccc2)N13.
What is the InChIKey of methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
The InChIKey is DBVRPCMOWGOVNY-GATMVNPVSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15-7-6-12-21-18(15)11-10-17(13-20(23)24-2)22(21)19(14-25-21)16-8-4-3-5-9-16/h3-5,8-9,13,15,18-19H,6-7,10-12,14H2,1-2H3/b17-13+/t15-,18+,19+,21+/m1/s1.
What are the key properties of methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate?
methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate has a molecular weight of 341.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3R,7aS,8R,11aS)-8-methyl-3-phenyl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-ylidene]acetate is sourced from PubChem (CID 24873614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).