6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C34H37N3O4 — CID 71281915

IUPAC6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3C[C@@H](CN(Cc4ccccc4)Cc4ccccc4)[C@@H](C)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C34H37N3O4/c1-3-29-31(35-33(39)30(32(29)38)34(40)41)26-14-16-28(17-15-26)37-18-23(2)27(22-37)21-36(19-24-10-6-4-7-11-24)20-25-12-8-5-9-13-25/h4-17,23,27H,3,18-22H2,1-2H3,(H,40,41)(H2,35,38,39)/t23-,27+/m0/s1
InChIKeyMUEGVKAKLXSGLL-WNCULLNHSA-N
MW551.69 g/mol
LogP5.78
Rot. Bonds10

About 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281915) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281915
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Name6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3C[C@@H](CN(Cc4ccccc4)Cc4ccccc4)[C@@H](C)C3)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C34H37N3O4/c1-3-29-31(35-33(39)30(32(29)38)34(40)41)26-14-16-28(17-15-26)37-18-23(2)27(22-37)21-36(19-24-10-6-4-7-11-24)20-25-12-8-5-9-13-25/h4-17,23,27H,3,18-22H2,1-2H3,(H,40,41)(H2,35,38,39)/t23-,27+/m0/s1
InChIKeyMUEGVKAKLXSGLL-WNCULLNHSA-N
XLogP5.78
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281915) is 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3C[C@@H](CN(Cc4ccccc4)Cc4ccccc4)[C@@H](C)C3)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is MUEGVKAKLXSGLL-WNCULLNHSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-3-29-31(35-33(39)30(32(29)38)34(40)41)26-14-16-28(17-15-26)37-18-23(2)27(22-37)21-36(19-24-10-6-4-7-11-24)20-25-12-8-5-9-13-25/h4-17,23,27H,3,18-22H2,1-2H3,(H,40,41)(H2,35,38,39)/t23-,27+/m0/s1.
What are the key properties of 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R,4R)-3-[(dibenzylamino)methyl]-4-methylpyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).