ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate

C21H22N4O5 — CID 169331670

IUPACethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)CC1
InChIInChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)14-5-3-4-6-15(14)25-16(26)11-13-17(18(25)22)20(28)23-19(13)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28)
InChIKeyWTVBLIPOLGFCEG-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.08
Rot. Bonds4

About ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate (PubChem CID 169331670) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
PubChem CID169331670
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)CC1
InChIInChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)14-5-3-4-6-15(14)25-16(26)11-13-17(18(25)22)20(28)23-19(13)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28)
InChIKeyWTVBLIPOLGFCEG-UHFFFAOYSA-N
XLogP1.08
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169329409
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 169329640
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
4-amino-5-(5-chloro-2-morpholin-4-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328685
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-[2-(5-formylfuran-2-yl)phenyl]piperidine-4-carboxylate
CID 169336252
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]propanamide
CID 169327795

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate (CID 169331670) is ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)CC1.
What is the InChIKey of ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The InChIKey is WTVBLIPOLGFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)14-5-3-4-6-15(14)25-16(26)11-13-17(18(25)22)20(28)23-19(13)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28).
What are the key properties of ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169331670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).