2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C19H31N3O3 — CID 6609781

IUPAC2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCC(CC)C(O)C1C=CC2C(=O)N(C)C(=O)C2N1N1CCCCC1
InChIInChI=1S/C19H31N3O3/c1-4-13(5-2)17(23)15-10-9-14-16(19(25)20(3)18(14)24)22(15)21-11-7-6-8-12-21/h9-10,13-17,23H,4-8,11-12H2,1-3H3
InChIKeyZCHQYHLNHZXSNX-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.41
Rot. Bonds5

About 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 6609781) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID6609781
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCCC(CC)C(O)C1C=CC2C(=O)N(C)C(=O)C2N1N1CCCCC1
InChIInChI=1S/C19H31N3O3/c1-4-13(5-2)17(23)15-10-9-14-16(19(25)20(3)18(14)24)22(15)21-11-7-6-8-12-21/h9-10,13-17,23H,4-8,11-12H2,1-3H3
InChIKeyZCHQYHLNHZXSNX-UHFFFAOYSA-N
XLogP1.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 6609781) is 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is CCC(CC)C(O)C1C=CC2C(=O)N(C)C(=O)C2N1N1CCCCC1.
What is the InChIKey of 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is ZCHQYHLNHZXSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-4-13(5-2)17(23)15-10-9-14-16(19(25)20(3)18(14)24)22(15)21-11-7-6-8-12-21/h9-10,13-17,23H,4-8,11-12H2,1-3H3.
What are the key properties of 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 349.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 6609781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).