ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

C33H34FN3O5 — CID 91491063

IUPACethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)N=C2C(C(C)C)NC(=O)C2C1c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C33H34FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h5-8,10-15,17,19,26,28-29H,4,9,16,18H2,1-3H3,(H,35,38)(H,37,39)
InChIKeyWTEYUNPJRONXLO-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.11
Rot. Bonds10

About ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 91491063) has the molecular formula C33H34FN3O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID91491063
Molecular FormulaC33H34FN3O5
Molecular Weight571.65 g/mol
Exact Mass571.25
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)N=C2C(C(C)C)NC(=O)C2C1c1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C33H34FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h5-8,10-15,17,19,26,28-29H,4,9,16,18H2,1-3H3,(H,35,38)(H,37,39)
InChIKeyWTEYUNPJRONXLO-UHFFFAOYSA-N
XLogP5.11
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 25000227
ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-4-[6-(furan-2-ylmethylcarbamoyl)-3-pyridinyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11628371
ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 71197896
4-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
CID 43156226
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
CID 46385483
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2714972
N-[(4-fluorophenyl)methyl]-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 133213036
N-(furan-2-ylmethyl)-4-(2-methoxyethoxy)benzamide
CID 15943207
4-N-(furan-2-ylmethyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045256
(2S)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(furan-2-ylmethyl)propanamide
CID 7382374
(2S)-2-(4-fluorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 26909573
4-ethyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 17395333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 91491063) is ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(CCc2ccc(F)cc2)N=C2C(C(C)C)NC(=O)C2C1c1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is WTEYUNPJRONXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h5-8,10-15,17,19,26,28-29H,4,9,16,18H2,1-3H3,(H,35,38)(H,37,39).
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 571.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 91491063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).