6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C21H27N3O4 — CID 71285362

IUPAC6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(C(C)(C)N)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H27N3O4/c1-4-15-17(23-19(26)16(18(15)25)20(27)28)12-5-7-14(8-6-12)24-10-9-13(11-24)21(2,3)22/h5-8,13H,4,9-11,22H2,1-3H3,(H,27,28)(H2,23,25,26)
InChIKeyFBDWNUNVZPDZHC-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.57
Rot. Bonds5

About 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71285362) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71285362
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CCC(C(C)(C)N)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H27N3O4/c1-4-15-17(23-19(26)16(18(15)25)20(27)28)12-5-7-14(8-6-12)24-10-9-13(11-24)21(2,3)22/h5-8,13H,4,9-11,22H2,1-3H3,(H,27,28)(H2,23,25,26)
InChIKeyFBDWNUNVZPDZHC-UHFFFAOYSA-N
XLogP2.57
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71285362) is 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3CCC(C(C)(C)N)C3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is FBDWNUNVZPDZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-15-17(23-19(26)16(18(15)25)20(27)28)12-5-7-14(8-6-12)24-10-9-13(11-24)21(2,3)22/h5-8,13H,4,9-11,22H2,1-3H3,(H,27,28)(H2,23,25,26).
What are the key properties of 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71285362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).