2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid

C14H18N2O3 — CID 126620481

IUPAC2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCCC2)nc2c1CCOCC2
InChIInChI=1S/C14H18N2O3/c17-14(18)11-9-13(16-5-1-2-6-16)15-12-4-8-19-7-3-10(11)12/h9H,1-8H2,(H,17,18)
InChIKeyILWUVSPYIPCMBM-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.50
Rot. Bonds2

About 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid

2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid (PubChem CID 126620481) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
PubChem CID126620481
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCCC2)nc2c1CCOCC2
InChIInChI=1S/C14H18N2O3/c17-14(18)11-9-13(16-5-1-2-6-16)15-12-4-8-19-7-3-10(11)12/h9H,1-8H2,(H,17,18)
InChIKeyILWUVSPYIPCMBM-UHFFFAOYSA-N
XLogP1.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609730
1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
CID 160981989
methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609728
2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617514
2-cyclopentyl-6,8-dihydro-5H-pyrano[3,4-b]pyridine-4-carboxylic acid
CID 82383955
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126615919
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
3-hydroxy-6-morpholin-4-yl-4-piperidin-1-ylpyridine-2-carboxylic acid
CID 69460728
N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210439
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
2-(2,6-dimethylmorpholin-4-yl)-N-(6-methoxypyridazin-3-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 145261252

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid?
The IUPAC name of 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid (CID 126620481) is 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid is O=C(O)c1cc(N2CCCC2)nc2c1CCOCC2.
What is the InChIKey of 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid?
The InChIKey is ILWUVSPYIPCMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(18)11-9-13(16-5-1-2-6-16)15-12-4-8-19-7-3-10(11)12/h9H,1-8H2,(H,17,18).
What are the key properties of 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid?
2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 126620481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).