4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H22N4O3 — CID 169327789

IUPAC4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1CCCCN1Cc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H22N4O3/c1-12-5-2-3-8-23(12)11-13-6-4-7-14(9-13)24-16(25)10-15-17(18(24)21)20(27)22-19(15)26/h4,6-7,9-10,12H,2-3,5,8,11,21H2,1H3,(H,22,26,27)
InChIKeyKVTDOUJXBBXRDE-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327789) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327789
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1CCCCN1Cc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H22N4O3/c1-12-5-2-3-8-23(12)11-13-6-4-7-14(9-13)24-16(25)10-15-17(18(24)21)20(27)22-19(15)26/h4,6-7,9-10,12H,2-3,5,8,11,21H2,1H3,(H,22,26,27)
InChIKeyKVTDOUJXBBXRDE-UHFFFAOYSA-N
XLogP1.68
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327857
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331189
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294022
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329939
4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330161
4-amino-5-[2-(cyclohexylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329157
2-methyl-1-[(3-propylphenyl)methyl]pyrrolidine
CID 171523670
ethyl 1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]piperidine-4-carboxylate
CID 169331670
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327789) is 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CC1CCCCN1Cc1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KVTDOUJXBBXRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-5-2-3-8-23(12)11-13-6-4-7-14(9-13)24-16(25)10-15-17(18(24)21)20(27)22-19(15)26/h4,6-7,9-10,12H,2-3,5,8,11,21H2,1H3,(H,22,26,27).
What are the key properties of 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 366.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).