6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C37H38N4O4 — CID 71285984

IUPAC6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C37H38N4O4/c1-3-28-33(38-36(43)32(35(28)42)37(44)45)25-14-15-31-26(16-25)17-27(39(31)2)20-40-21-29-30(22-40)34(29)41(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-17,29-30,34H,3,18-22H2,1-2H3,(H,44,45)(H2,38,42,43)/t29-,30+,34?
InChIKeyJHDCKZPQYLWURM-PXWABBFCSA-N
MW602.73 g/mol
LogP5.63
Rot. Bonds10

About 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71285984) has the molecular formula C37H38N4O4 and a molecular weight of 602.73 g/mol. Its IUPAC name is 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71285984
Molecular FormulaC37H38N4O4
Molecular Weight602.73 g/mol
Exact Mass602.29
IUPAC Name6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C37H38N4O4/c1-3-28-33(38-36(43)32(35(28)42)37(44)45)25-14-15-31-26(16-25)17-27(39(31)2)20-40-21-29-30(22-40)34(29)41(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-17,29-30,34H,3,18-22H2,1-2H3,(H,44,45)(H2,38,42,43)/t29-,30+,34?
InChIKeyJHDCKZPQYLWURM-PXWABBFCSA-N
XLogP5.63
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71285984) is 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN2C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C2)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JHDCKZPQYLWURM-PXWABBFCSA-N. The full InChI is InChI=1S/C37H38N4O4/c1-3-28-33(38-36(43)32(35(28)42)37(44)45)25-14-15-31-26(16-25)17-27(39(31)2)20-40-21-29-30(22-40)34(29)41(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-17,29-30,34H,3,18-22H2,1-2H3,(H,44,45)(H2,38,42,43)/t29-,30+,34?.
What are the key properties of 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 602.73 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1R,5S)-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71285984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).