6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid

C22H27N3O4 — CID 71281778

IUPAC6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCN[C@@H]1CCC[C@@H]2CN(c3ccc(-c4[nH]c(=O)c(C(=O)O)c(O)c4C)cc3)C[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-12-19(24-21(27)18(20(12)26)22(28)29)13-6-8-15(9-7-13)25-10-14-4-3-5-17(23-2)16(14)11-25/h6-9,14,16-17,23H,3-5,10-11H2,1-2H3,(H,28,29)(H2,24,26,27)/t14-,16+,17-/m1/s1
InChIKeyWEECMZXFYHSBEA-HYVNUMGLSA-N
MW397.48 g/mol
LogP2.58
Rot. Bonds4

About 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281778) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281778
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCN[C@@H]1CCC[C@@H]2CN(c3ccc(-c4[nH]c(=O)c(C(=O)O)c(O)c4C)cc3)C[C@@H]21
InChIInChI=1S/C22H27N3O4/c1-12-19(24-21(27)18(20(12)26)22(28)29)13-6-8-15(9-7-13)25-10-14-4-3-5-17(23-2)16(14)11-25/h6-9,14,16-17,23H,3-5,10-11H2,1-2H3,(H,28,29)(H2,24,26,27)/t14-,16+,17-/m1/s1
InChIKeyWEECMZXFYHSBEA-HYVNUMGLSA-N
XLogP2.58
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292624
6-[4-(dimethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281676
6-[4-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281769
6-[4-(diethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281794
6-[4-(dimethylamino)phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281801
6-[4-[3-[1-(dimethylamino)cyclopropyl]pyrrolidin-1-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281837
6-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281876
6-[4-(dimethylamino)-2-methylphenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281877
6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-5-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 71281884
5-ethyl-4-hydroxy-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281945
6-[4-(7-amino-5-azaspiro[2.4]heptan-5-yl)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281980
5-cyclohexyl-6-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282013

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281778) is 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid is CN[C@@H]1CCC[C@@H]2CN(c3ccc(-c4[nH]c(=O)c(C(=O)O)c(O)c4C)cc3)C[C@@H]21.
What is the InChIKey of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is WEECMZXFYHSBEA-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-12-19(24-21(27)18(20(12)26)22(28)29)13-6-8-15(9-7-13)25-10-14-4-3-5-17(23-2)16(14)11-25/h6-9,14,16-17,23H,3-5,10-11H2,1-2H3,(H,28,29)(H2,24,26,27)/t14-,16+,17-/m1/s1.
What are the key properties of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).