4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid

C19H18N2O5 — CID 119182242

IUPAC4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C19H18N2O5/c22-18(13-5-6-20-14(9-13)19(23)24)21-17(11-1-2-11)12-3-4-15-16(10-12)26-8-7-25-15/h3-6,9-11,17H,1-2,7-8H2,(H,21,22)(H,23,24)
InChIKeyCTERNVITNMMNGS-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.43
Rot. Bonds5

About 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid

4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119182242) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID119182242
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C19H18N2O5/c22-18(13-5-6-20-14(9-13)19(23)24)21-17(11-1-2-11)12-3-4-15-16(10-12)26-8-7-25-15/h3-6,9-11,17H,1-2,7-8H2,(H,21,22)(H,23,24)
InChIKeyCTERNVITNMMNGS-UHFFFAOYSA-N
XLogP2.43
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119182132
4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 119037365
4-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119184880
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 56553400
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
4-[1-(oxolan-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 113263165
(4R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 97079177

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid (CID 119182242) is 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid is O=C(NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is CTERNVITNMMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-18(13-5-6-20-14(9-13)19(23)24)21-17(11-1-2-11)12-3-4-15-16(10-12)26-8-7-25-15/h3-6,9-11,17H,1-2,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid?
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119182242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).