1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid

C22H22N6O5 — CID 69299769

IUPAC1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nonc1CCn1cnc2c(-c3ccccc3)ncc(C(=O)O)c21
InChIInChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)25-19-15(26-33-27-19)9-10-28-12-24-17-16(13-7-5-4-6-8-13)23-11-14(18(17)28)20(29)30/h4-8,11-12H,9-10H2,1-3H3,(H,29,30)(H,25,27,31)
InChIKeySMHUKPCOYZWWRW-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid

1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid (PubChem CID 69299769) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid
PubChem CID69299769
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nonc1CCn1cnc2c(-c3ccccc3)ncc(C(=O)O)c21
InChIInChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)25-19-15(26-33-27-19)9-10-28-12-24-17-16(13-7-5-4-6-8-13)23-11-14(18(17)28)20(29)30/h4-8,11-12H,9-10H2,1-3H3,(H,29,30)(H,25,27,31)
InChIKeySMHUKPCOYZWWRW-UHFFFAOYSA-N
XLogP3.77
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid?
The IUPAC name of 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid (CID 69299769) is 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid?
The canonical SMILES for 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid is CC(C)(C)OC(=O)Nc1nonc1CCn1cnc2c(-c3ccccc3)ncc(C(=O)O)c21.
What is the InChIKey of 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid?
The InChIKey is SMHUKPCOYZWWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-22(2,3)32-21(31)25-19-15(26-33-27-19)9-10-28-12-24-17-16(13-7-5-4-6-8-13)23-11-14(18(17)28)20(29)30/h4-8,11-12H,9-10H2,1-3H3,(H,29,30)(H,25,27,31).
What are the key properties of 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid?
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]ethyl]-4-phenylimidazo[4,5-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 69299769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).