6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C27H34F3N3O5 — CID 71281717

IUPAC6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-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]3CCCC[C@@]3(CN(C)C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O3.C2HF3O2/c1-4-17-13-21(24(30)31)23(29)26-22(17)18-8-10-20(11-9-18)28-14-19-7-5-6-12-25(19,16-28)15-27(2)3;3-2(4,5)1(6)7/h8-11,13,19H,4-7,12,14-16H2,1-3H3,(H,26,29)(H,30,31);(H,6,7)/t19-,25-;/m1./s1
InChIKeyBDPMTDIOPUIJAJ-HOUTYYGFSA-N
MW537.58 g/mol
LogP4.49
Rot. Bonds6

About 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71281717) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71281717
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Name6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-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]3CCCC[C@@]3(CN(C)C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3O3.C2HF3O2/c1-4-17-13-21(24(30)31)23(29)26-22(17)18-8-10-20(11-9-18)28-14-19-7-5-6-12-25(19,16-28)15-27(2)3;3-2(4,5)1(6)7/h8-11,13,19H,4-7,12,14-16H2,1-3H3,(H,26,29)(H,30,31);(H,6,7)/t19-,25-;/m1./s1
InChIKeyBDPMTDIOPUIJAJ-HOUTYYGFSA-N
XLogP4.49
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-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-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71281717) is 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-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-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-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]3CCCC[C@@]3(CN(C)C)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BDPMTDIOPUIJAJ-HOUTYYGFSA-N. The full InChI is InChI=1S/C25H33N3O3.C2HF3O2/c1-4-17-13-21(24(30)31)23(29)26-22(17)18-8-10-20(11-9-18)28-14-19-7-5-6-12-25(19,16-28)15-27(2)3;3-2(4,5)1(6)7/h8-11,13,19H,4-7,12,14-16H2,1-3H3,(H,26,29)(H,30,31);(H,6,7)/t19-,25-;/m1./s1.
What are the key properties of 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 537.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3aS,7aR)-7a-[(dimethylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71281717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).