5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid

C31H31N3O3 — CID 71016043

IUPAC5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid
SMILESCC(NC1CCCC(c2ccc(C(=O)Nc3cncc(C(=O)O)c3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O3/c1-20(28-11-5-7-22-6-2-3-10-29(22)28)33-26-9-4-8-24(16-26)21-12-14-23(15-13-21)30(35)34-27-17-25(31(36)37)18-32-19-27/h2-3,5-7,10-15,17-20,24,26,33H,4,8-9,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyLHMPGUSJZUTXBJ-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.56
Rot. Bonds7

About 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid

5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 71016043) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid
PubChem CID71016043
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid
SMILESCC(NC1CCCC(c2ccc(C(=O)Nc3cncc(C(=O)O)c3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O3/c1-20(28-11-5-7-22-6-2-3-10-29(22)28)33-26-9-4-8-24(16-26)21-12-14-23(15-13-21)30(35)34-27-17-25(31(36)37)18-32-19-27/h2-3,5-7,10-15,17-20,24,26,33H,4,8-9,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyLHMPGUSJZUTXBJ-UHFFFAOYSA-N
XLogP6.56
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid (CID 71016043) is 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid is CC(NC1CCCC(c2ccc(C(=O)Nc3cncc(C(=O)O)c3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is LHMPGUSJZUTXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20(28-11-5-7-22-6-2-3-10-29(22)28)33-26-9-4-8-24(16-26)21-12-14-23(15-13-21)30(35)34-27-17-25(31(36)37)18-32-19-27/h2-3,5-7,10-15,17-20,24,26,33H,4,8-9,16H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid?
5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 71016043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).