4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H27N3O4 — CID 120542733

IUPAC4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H27N3O4/c23-17(21-14-19(18(24)25)7-11-26-12-8-19)15-5-6-16(20-13-15)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12,14H2,(H,21,23)(H,24,25)
InChIKeyJZZVXFFVEUKBFY-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.07
Rot. Bonds5

About 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542733) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542733
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H27N3O4/c23-17(21-14-19(18(24)25)7-11-26-12-8-19)15-5-6-16(20-13-15)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12,14H2,(H,21,23)(H,24,25)
InChIKeyJZZVXFFVEUKBFY-UHFFFAOYSA-N
XLogP2.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668
1-[[(4-morpholin-4-ylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544308
N-(3-morpholin-4-ylpropyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 84570657
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443369
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 18142338
6-morpholin-4-yl-N-(1-phenylcyclobutyl)pyridine-3-carboxamide
CID 51075067
N-[(1-morpholin-4-ylcyclohexyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
CID 74245566

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542733) is 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JZZVXFFVEUKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-17(21-14-19(18(24)25)7-11-26-12-8-19)15-5-6-16(20-13-15)22-9-3-1-2-4-10-22/h5-6,13H,1-4,7-12,14H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).