6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C36H39N3O3 — CID 123976918

IUPAC6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CCCC(N(Cc4ccccc4)Cc4ccccc4)C3C2)cc1
InChIInChI=1S/C36H39N3O3/c1-2-27-20-31(36(41)42)35(40)37-34(27)28-16-18-30(19-17-28)38-23-29-14-9-15-33(32(29)24-38)39(21-25-10-5-3-6-11-25)22-26-12-7-4-8-13-26/h3-8,10-13,16-20,29,32-33H,2,9,14-15,21-24H2,1H3,(H,37,40)(H,41,42)
InChIKeyFMIQBMSIXWUPSQ-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.61
Rot. Bonds9

About 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 123976918) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID123976918
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CCCC(N(Cc4ccccc4)Cc4ccccc4)C3C2)cc1
InChIInChI=1S/C36H39N3O3/c1-2-27-20-31(36(41)42)35(40)37-34(27)28-16-18-30(19-17-28)38-23-29-14-9-15-33(32(29)24-38)39(21-25-10-5-3-6-11-25)22-26-12-7-4-8-13-26/h3-8,10-13,16-20,29,32-33H,2,9,14-15,21-24H2,1H3,(H,37,40)(H,41,42)
InChIKeyFMIQBMSIXWUPSQ-UHFFFAOYSA-N
XLogP6.61
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282004
6-[4-[(3aR,4R,7aS)-4-[benzyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281883
6-[4-[(4R,6aS)-4-(dimethylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 144545504
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
[7-[benzyl(methyl)amino]-2-[4-(5-carboxy-3-ethyl-6-oxo-1H-pyridin-2-yl)phenyl]-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-methylidyneazanium
CID 123542625
5-ethyl-2-oxo-6-(4-piperidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 71281835
(2,2,2-trifluoroacetyl) 6-[4-[(3aR,4R,7aR)-4-(2-phenylethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 140668850
6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71285317
6-[4-[(3aS,6aR)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 71284935
5-ethyl-2-oxo-6-[4-(3-pyridin-2-ylpyrrolidin-1-yl)phenyl]-1H-pyridine-3-carboxylic acid
CID 71281788
6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 144545596
5-ethyl-6-[4-[3-(methylaminomethyl)pyrrolidin-1-yl]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281867

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 123976918) is 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CCCC(N(Cc4ccccc4)Cc4ccccc4)C3C2)cc1.
What is the InChIKey of 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is FMIQBMSIXWUPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-2-27-20-31(36(41)42)35(40)37-34(27)28-16-18-30(19-17-28)38-23-29-14-9-15-33(32(29)24-38)39(21-25-10-5-3-6-11-25)22-26-12-7-4-8-13-26/h3-8,10-13,16-20,29,32-33H,2,9,14-15,21-24H2,1H3,(H,37,40)(H,41,42).
What are the key properties of 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 561.73 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 123976918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).