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

C25H30F3N3O5 — CID 71281933

IUPAC6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](NC)[C@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O3.C2HF3O2/c1-3-14-11-18(23(28)29)22(27)25-21(14)15-7-9-17(10-8-15)26-12-16-5-4-6-20(24-2)19(16)13-26;3-2(4,5)1(6)7/h7-11,16,19-20,24H,3-6,12-13H2,1-2H3,(H,25,27)(H,28,29);(H,6,7)/t16-,19+,20-;/m1./s1
InChIKeySNGJVHJOMXBTAN-BDXTYCTISA-N
MW509.53 g/mol
LogP3.76
Rot. Bonds5

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

6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71281933) has the molecular formula C25H30F3N3O5 and a molecular weight of 509.53 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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71281933
Molecular FormulaC25H30F3N3O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Name6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](NC)[C@H]3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O3.C2HF3O2/c1-3-14-11-18(23(28)29)22(27)25-21(14)15-7-9-17(10-8-15)26-12-16-5-4-6-20(24-2)19(16)13-26;3-2(4,5)1(6)7/h7-11,16,19-20,24H,3-6,12-13H2,1-2H3,(H,25,27)(H,28,29);(H,6,7)/t16-,19+,20-;/m1./s1
InChIKeySNGJVHJOMXBTAN-BDXTYCTISA-N
XLogP3.76
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.76
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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71281933) is 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic 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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](NC)[C@H]3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SNGJVHJOMXBTAN-BDXTYCTISA-N. The full InChI is InChI=1S/C23H29N3O3.C2HF3O2/c1-3-14-11-18(23(28)29)22(27)25-21(14)15-7-9-17(10-8-15)26-12-16-5-4-6-20(24-2)19(16)13-26;3-2(4,5)1(6)7/h7-11,16,19-20,24H,3-6,12-13H2,1-2H3,(H,25,27)(H,28,29);(H,6,7)/t16-,19+,20-;/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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 509.53 g/mol, XLogP of 3.76, 5 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]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71281933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).