6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid

C38H32N4O6 — CID 139044291

IUPAC6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1.C[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1
InChIInChI=1S/2C19H16N2O3/c2*1-12(14-10-9-13-5-2-3-6-15(13)11-14)20-18(22)16-7-4-8-17(21-16)19(23)24/h2*2-12H,1H3,(H,20,22)(H,23,24)/t2*12-/m00/s1
InChIKeyYLDWXUKGOZQBBQ-ILSZIBLNSA-N
MW640.70 g/mol
LogP6.85
Rot. Bonds8

About 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid

6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 139044291) has the molecular formula C38H32N4O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID139044291
Molecular FormulaC38H32N4O6
Molecular Weight640.70 g/mol
Exact Mass640.23
IUPAC Name6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1.C[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1
InChIInChI=1S/2C19H16N2O3/c2*1-12(14-10-9-13-5-2-3-6-15(13)11-14)20-18(22)16-7-4-8-17(21-16)19(23)24/h2*2-12H,1H3,(H,20,22)(H,23,24)/t2*12-/m00/s1
InChIKeyYLDWXUKGOZQBBQ-ILSZIBLNSA-N
XLogP6.85
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid (CID 139044291) is 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid is C[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1.C[C@H](NC(=O)c1cccc(C(=O)O)n1)c1ccc2ccccc2c1.
What is the InChIKey of 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is YLDWXUKGOZQBBQ-ILSZIBLNSA-N. The full InChI is InChI=1S/2C19H16N2O3/c2*1-12(14-10-9-13-5-2-3-6-15(13)11-14)20-18(22)16-7-4-8-17(21-16)19(23)24/h2*2-12H,1H3,(H,20,22)(H,23,24)/t2*12-/m00/s1.
What are the key properties of 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid?
6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 640.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 139044291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).