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

C19H18N4O5 — CID 169330823

IUPAC1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCCC(C(=O)O)C3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H18N4O5/c20-16-15-13(17(25)21-18(15)26)8-14(24)23(16)12-5-3-11(4-6-12)22-7-1-2-10(9-22)19(27)28/h3-6,8,10H,1-2,7,9,20H2,(H,27,28)(H,21,25,26)
InChIKeyMJUGCNYTUDZCBY-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.60
Rot. Bonds3

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

1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid (PubChem CID 169330823) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
PubChem CID169330823
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(N3CCCC(C(=O)O)C3)cc1)C(=O)NC2=O
InChIInChI=1S/C19H18N4O5/c20-16-15-13(17(25)21-18(15)26)8-14(24)23(16)12-5-3-11(4-6-12)22-7-1-2-10(9-22)19(27)28/h3-6,8,10H,1-2,7,9,20H2,(H,27,28)(H,21,25,26)
InChIKeyMJUGCNYTUDZCBY-UHFFFAOYSA-N
XLogP0.60
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326
1-(2-oxo-1,3-dihydroindol-5-yl)piperidine-3-carboxylic acid
CID 117099453
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330580
1-[4-(2-aminoacetyl)phenyl]piperidine-3-carboxylic acid
CID 83971736
ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169331670
4-amino-5-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329977
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328528
1-(4-propan-2-ylsulfonylphenyl)piperidine-3-carboxylic acid
CID 45156917
4-amino-5-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid (CID 169330823) is 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid is Nc1c2c(cc(=O)n1-c1ccc(N3CCCC(C(=O)O)C3)cc1)C(=O)NC2=O.
What is the InChIKey of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is MJUGCNYTUDZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c20-16-15-13(17(25)21-18(15)26)8-14(24)23(16)12-5-3-11(4-6-12)22-7-1-2-10(9-22)19(27)28/h3-6,8,10H,1-2,7,9,20H2,(H,27,28)(H,21,25,26).
What are the key properties of 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid?
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 382.38 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 169330823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).