2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid

C20H21N3O5 — CID 120521473

IUPAC2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)CCOCC1
InChIInChI=1S/C20H21N3O5/c24-17(25)12-20(6-9-28-10-7-20)23-19(27)14-3-1-5-16(11-14)22-18(26)15-4-2-8-21-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZGBKNOITHGPIRG-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid

2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid (PubChem CID 120521473) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
PubChem CID120521473
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)CCOCC1
InChIInChI=1S/C20H21N3O5/c24-17(25)12-20(6-9-28-10-7-20)23-19(27)14-3-1-5-16(11-14)22-18(26)15-4-2-8-21-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZGBKNOITHGPIRG-UHFFFAOYSA-N
XLogP2.09
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(furan-2-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214756
1-[[[3-(pyridine-3-carbonylamino)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544310
N-[3-[(5-morpholin-4-yl-2-pyridinyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55634320
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30348708
N-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55631172
N-[3-(cyclopropanecarbonyl)phenyl]pyridine-3-carboxamide
CID 82122759
2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
CID 120521496
N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 46409815
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
N-[3-[(2-cyanoacetyl)amino]phenyl]pyridine-3-carboxamide
CID 108922649
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid (CID 120521473) is 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)CCOCC1.
What is the InChIKey of 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid?
The InChIKey is ZGBKNOITHGPIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-17(25)12-20(6-9-28-10-7-20)23-19(27)14-3-1-5-16(11-14)22-18(26)15-4-2-8-21-13-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid?
2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 120521473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).