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

C36H39N3O3 — CID 71282004

IUPAC6-[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
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)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)/t29-,32+,33-/m1/s1
InChIKeyFMIQBMSIXWUPSQ-KINHPLIHSA-N
MW561.73 g/mol
LogP6.61
Rot. Bonds9

About 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

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 (PubChem CID 71282004) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID71282004
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name6-[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
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)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)/t29-,32+,33-/m1/s1
InChIKeyFMIQBMSIXWUPSQ-KINHPLIHSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCC[C@@H](N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)cc1.
What is the InChIKey of 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?
The InChIKey is FMIQBMSIXWUPSQ-KINHPLIHSA-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)/t29-,32+,33-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 71282004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).