diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate

C27H29NO7 — CID 162400368

IUPACdiethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)O[C@@H]2c3ccccc3CCN2[C@H]1/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H29NO7/c1-4-33-25(30)27(26(31)34-5-2)22(15-12-18-10-13-20(14-11-18)24(29)32-3)28-17-16-19-8-6-7-9-21(19)23(28)35-27/h6-15,22-23H,4-5,16-17H2,1-3H3/b15-12+/t22-,23+/m0/s1
InChIKeyAHOZQRZFWRLBAQ-UEVQAURSSA-N
MW479.53 g/mol
LogP3.31
Rot. Bonds7

About diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate

diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate (PubChem CID 162400368) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate
PubChem CID162400368
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Namediethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)O[C@@H]2c3ccccc3CCN2[C@H]1/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H29NO7/c1-4-33-25(30)27(26(31)34-5-2)22(15-12-18-10-13-20(14-11-18)24(29)32-3)28-17-16-19-8-6-7-9-21(19)23(28)35-27/h6-15,22-23H,4-5,16-17H2,1-3H3/b15-12+/t22-,23+/m0/s1
InChIKeyAHOZQRZFWRLBAQ-UEVQAURSSA-N
XLogP3.31
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl (10bR)-2-(2-ethoxy-2-oxoethyl)-6,10b-dihydro-5H-pyrrolo[2,1-a]isoquinoline-3,3-dicarboxylate
CID 139185766
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122404193
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
methyl 4-[5-[(E)-2-phenylethenyl]-2,3-dihydroindol-1-yl]benzoate
CID 101353795
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
methyl 4-but-1-enylbenzoate
CID 69135322

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate?
The IUPAC name of diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate (CID 162400368) is diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate?
The canonical SMILES for diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)O[C@@H]2c3ccccc3CCN2[C@H]1/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate?
The InChIKey is AHOZQRZFWRLBAQ-UEVQAURSSA-N. The full InChI is InChI=1S/C27H29NO7/c1-4-33-25(30)27(26(31)34-5-2)22(15-12-18-10-13-20(14-11-18)24(29)32-3)28-17-16-19-8-6-7-9-21(19)23(28)35-27/h6-15,22-23H,4-5,16-17H2,1-3H3/b15-12+/t22-,23+/m0/s1.
What are the key properties of diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate?
diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,10bR)-3-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-3,5,6,10b-tetrahydro-[1,3]oxazolo[2,3-a]isoquinoline-2,2-dicarboxylate is sourced from PubChem (CID 162400368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).