4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C22H26N2O5 — CID 55357631

IUPAC4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)NC2CCCc3ccccc32)c(C)c1C(=O)OC
InChIInChI=1S/C22H26N2O5/c1-4-16-19(21(26)28-3)13(2)20(24-16)22(27)29-12-18(25)23-17-11-7-9-14-8-5-6-10-15(14)17/h5-6,8,10,17,24H,4,7,9,11-12H2,1-3H3,(H,23,25)
InChIKeyYCKHGJUXLPXUMR-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.02
Rot. Bonds6

About 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55357631) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55357631
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)NC2CCCc3ccccc32)c(C)c1C(=O)OC
InChIInChI=1S/C22H26N2O5/c1-4-16-19(21(26)28-3)13(2)20(24-16)22(27)29-12-18(25)23-17-11-7-9-14-8-5-6-10-15(14)17/h5-6,8,10,17,24H,4,7,9,11-12H2,1-3H3,(H,23,25)
InChIKeyYCKHGJUXLPXUMR-UHFFFAOYSA-N
XLogP3.02
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2103716
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 4027040
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-methylfuran-2-carboxylate
CID 2559719
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methyl-5-nitrobenzoate
CID 60596516
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 55357631) is 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCC(=O)NC2CCCc3ccccc32)c(C)c1C(=O)OC.
What is the InChIKey of 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is YCKHGJUXLPXUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-16-19(21(26)28-3)13(2)20(24-16)22(27)29-12-18(25)23-17-11-7-9-14-8-5-6-10-15(14)17/h5-6,8,10,17,24H,4,7,9,11-12H2,1-3H3,(H,23,25).
What are the key properties of 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55357631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).