1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid

C18H21N3O4 — CID 166275346

IUPAC1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1C(=O)N(Cc1ccncc1)CC1CCCO1
InChIInChI=1S/C18H21N3O4/c1-20-15(4-5-16(20)18(23)24)17(22)21(12-14-3-2-10-25-14)11-13-6-8-19-9-7-13/h4-9,14H,2-3,10-12H2,1H3,(H,23,24)
InChIKeyFHSHUSDZUMLHCR-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.94
Rot. Bonds6

About 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid

1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid (PubChem CID 166275346) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
PubChem CID166275346
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1C(=O)N(Cc1ccncc1)CC1CCCO1
InChIInChI=1S/C18H21N3O4/c1-20-15(4-5-16(20)18(23)24)17(22)21(12-14-3-2-10-25-14)11-13-6-8-19-9-7-13/h4-9,14H,2-3,10-12H2,1H3,(H,23,24)
InChIKeyFHSHUSDZUMLHCR-UHFFFAOYSA-N
XLogP1.94
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66997327
4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 131919524
N-[[(2R)-oxolan-2-yl]methyl]-6-phenyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 25285955
1-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)imidazo[2,1-e]pyrazole-7-carboxamide
CID 95133340
5-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 90648755
3-chloro-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 97347862
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 99954668
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 99941251
N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 77090970
N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 110733149
N-[(2-hydroxyphenyl)methyl]-1,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95771309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid (CID 166275346) is 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1C(=O)N(Cc1ccncc1)CC1CCCO1.
What is the InChIKey of 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid?
The InChIKey is FHSHUSDZUMLHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20-15(4-5-16(20)18(23)24)17(22)21(12-14-3-2-10-25-14)11-13-6-8-19-9-7-13/h4-9,14H,2-3,10-12H2,1H3,(H,23,24).
What are the key properties of 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid?
1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[oxolan-2-ylmethyl(pyridin-4-ylmethyl)carbamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 166275346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).