4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

C16H21N3O4 — CID 138385150

IUPAC4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCN(C(=O)C3CCOC3)CC2)ccn1
InChIInChI=1S/C16H21N3O4/c20-15(12-3-9-23-11-12)19-6-1-5-18(7-8-19)13-2-4-17-14(10-13)16(21)22/h2,4,10,12H,1,3,5-9,11H2,(H,21,22)
InChIKeyALLCGXUJGKSJTE-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.86
Rot. Bonds3

About 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid (PubChem CID 138385150) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
PubChem CID138385150
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCN(C(=O)C3CCOC3)CC2)ccn1
InChIInChI=1S/C16H21N3O4/c20-15(12-3-9-23-11-12)19-6-1-5-18(7-8-19)13-2-4-17-14(10-13)16(21)22/h2,4,10,12H,1,3,5-9,11H2,(H,21,22)
InChIKeyALLCGXUJGKSJTE-UHFFFAOYSA-N
XLogP0.86
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853203
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
oxolan-3-yl-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 138384199
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780
[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(oxolan-3-yl)methanone
CID 84589797
[4-(1-methylimidazol-2-yl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129470938
(4-piperidin-1-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109203615
piperidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203804
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95587175
7-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897247

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid (CID 138385150) is 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(N2CCCN(C(=O)C3CCOC3)CC2)ccn1.
What is the InChIKey of 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The InChIKey is ALLCGXUJGKSJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-15(12-3-9-23-11-12)19-6-1-5-18(7-8-19)13-2-4-17-14(10-13)16(21)22/h2,4,10,12H,1,3,5-9,11H2,(H,21,22).
What are the key properties of 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138385150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).