5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid

C20H22N2O4 — CID 119129883

IUPAC5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCCOC1CCCc2ccccc21)c1ccc(C(=O)O)nc1
InChIInChI=1S/C20H22N2O4/c23-19(15-9-10-17(20(24)25)22-13-15)21-11-4-12-26-18-8-3-6-14-5-1-2-7-16(14)18/h1-2,5,7,9-10,13,18H,3-4,6,8,11-12H2,(H,21,23)(H,24,25)
InChIKeyYGBDNHDPOBQLDW-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.99
Rot. Bonds7

About 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid

5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 119129883) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID119129883
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NCCCOC1CCCc2ccccc21)c1ccc(C(=O)O)nc1
InChIInChI=1S/C20H22N2O4/c23-19(15-9-10-17(20(24)25)22-13-15)21-11-4-12-26-18-8-3-6-14-5-1-2-7-16(14)18/h1-2,5,7,9-10,13,18H,3-4,6,8,11-12H2,(H,21,23)(H,24,25)
InChIKeyYGBDNHDPOBQLDW-UHFFFAOYSA-N
XLogP2.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673678
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
2-[(2R)-oxolan-2-yl]-N-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378100
1,3,5-trimethyl-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]pyrazole-4-carboxamide
CID 129370018
2-(2-methoxyethoxy)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378094
4-(hydroxymethyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidine-1-carboxamide
CID 111173783
2-methyl-3-(methylamino)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]propanamide
CID 119787357
2-(oxan-4-yl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide
CID 119032738
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 97086994

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid (CID 119129883) is 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid is O=C(NCCCOC1CCCc2ccccc21)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is YGBDNHDPOBQLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(15-9-10-17(20(24)25)22-13-15)21-11-4-12-26-18-8-3-6-14-5-1-2-7-16(14)18/h1-2,5,7,9-10,13,18H,3-4,6,8,11-12H2,(H,21,23)(H,24,25).
What are the key properties of 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid?
5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119129883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).