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

C30H35N3O3 — CID 71281883

IUPAC6-[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
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(C)Cc4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C30H35N3O3/c1-3-21-16-25(30(35)36)29(34)31-28(21)22-12-14-24(15-13-22)33-18-23-10-7-11-27(26(23)19-33)32(2)17-20-8-5-4-6-9-20/h4-6,8-9,12-16,23,26-27H,3,7,10-11,17-19H2,1-2H3,(H,31,34)(H,35,36)/t23-,26+,27-/m1/s1
InChIKeyFIWYKFRLHHNHBH-DURWQBQJSA-N
MW485.63 g/mol
LogP5.04
Rot. Bonds7

About 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

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 (PubChem CID 71281883) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID71281883
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name6-[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
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(C)Cc4ccccc4)[C@H]3C2)cc1
InChIInChI=1S/C30H35N3O3/c1-3-21-16-25(30(35)36)29(34)31-28(21)22-12-14-24(15-13-22)33-18-23-10-7-11-27(26(23)19-33)32(2)17-20-8-5-4-6-9-20/h4-6,8-9,12-16,23,26-27H,3,7,10-11,17-19H2,1-2H3,(H,31,34)(H,35,36)/t23-,26+,27-/m1/s1
InChIKeyFIWYKFRLHHNHBH-DURWQBQJSA-N
XLogP5.04
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(C)Cc4ccccc4)[C@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is FIWYKFRLHHNHBH-DURWQBQJSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-21-16-25(30(35)36)29(34)31-28(21)22-12-14-24(15-13-22)33-18-23-10-7-11-27(26(23)19-33)32(2)17-20-8-5-4-6-9-20/h4-6,8-9,12-16,23,26-27H,3,7,10-11,17-19H2,1-2H3,(H,31,34)(H,35,36)/t23-,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71281883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).