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

C21H22N4O5 — CID 169329409

IUPACethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)13-3-5-14(6-4-13)25-16(26)11-15-17(18(25)22)20(28)23-19(15)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28)
InChIKeyIUYBGABRSPVDRZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.08
Rot. Bonds4

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

ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate (PubChem CID 169329409) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
PubChem CID169329409
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)13-3-5-14(6-4-13)25-16(26)11-15-17(18(25)22)20(28)23-19(15)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28)
InChIKeyIUYBGABRSPVDRZ-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169331670
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169330823
[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
1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330580
ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
CID 169328647
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169330330
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate (CID 169329409) is ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
The InChIKey is IUYBGABRSPVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-30-21(29)12-7-9-24(10-8-12)13-3-5-14(6-4-13)25-16(26)11-15-17(18(25)22)20(28)23-19(15)27/h3-6,11-12H,2,7-10,22H2,1H3,(H,23,27,28).
What are the key properties of ethyl 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate?
ethyl 1-[4-(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-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169329409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).