[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone

C22H22ClN3O4 — CID 136500765

About [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone (PubChem CID 136500765) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
• PubChem CID: 136500765
• Molecular Formula: C22H22ClN3O4
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.13
• IUPAC Name: [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
• SMILES: CN(C)Cc1ccc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)cc1
• InChI: InChI=1S/C22H22ClN3O4/c1-25(2)11-13-3-5-14(6-4-13)22(29)26-8-7-18-16(12-26)21(30-24-18)15-9-17(23)20(28)10-19(15)27/h3-6,9-10,27-28H,7-8,11-12H2,1-2H3
• InChIKey: GMEVLMBYIKAVPA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?

The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone (CID 136500765) is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone.

What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?

The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone is CN(C)Cc1ccc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)cc1.

What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?

The InChIKey is GMEVLMBYIKAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-25(2)11-13-3-5-14(6-4-13)22(29)26-8-7-18-16(12-26)21(30-24-18)15-9-17(23)20(28)10-19(15)27/h3-6,9-10,27-28H,7-8,11-12H2,1-2H3.

What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone?

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone has a molecular weight of 427.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone is sourced from PubChem (CID 136500765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).