sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C44H36ClN6NaO6 — CID 158518274

About sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 158518274) has the molecular formula C44H36ClN6NaO6 and a molecular weight of 803.25 g/mol. Its IUPAC name is sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 158518274
• Molecular Formula: C44H36ClN6NaO6
• Molecular Weight: 803.25 g/mol
• Exact Mass: 802.23
• IUPAC Name: sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5cccc(O)c5)nc34)cc21.Oc1cccc(O)c1.[H-].[Na+]
• InChI: InChI=1S/C22H17N3O3.C16H12ClN3O.C6H6O2.Na.H/c26-14-4-2-5-15(11-14)28-20-8-7-13-3-1-6-16(21(13)25-20)19-12-17-18(24-19)9-10-23-22(17)27;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;7-5-2-1-3-6(8)4-5;;/h1-8,11-12,24,26H,9-10H2,(H,23,27);1-5,8,19H,6-7H2,(H,18,21);1-4,7-8H;;/q;;;+1;-1
• InChIKey: VPUVHXVKFAMMGY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 185.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.25
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 158518274) is sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5cccc(O)c5)nc34)cc21.Oc1cccc(O)c1.[H-].[Na+].

What is the InChIKey of sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is VPUVHXVKFAMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3.C16H12ClN3O.C6H6O2.Na.H/c26-14-4-2-5-15(11-14)28-20-8-7-13-3-1-6-16(21(13)25-20)19-12-17-18(24-19)9-10-23-22(17)27;17-14-5-4-9-2-1-3-10(15(9)20-14)13-8-11-12(19-13)6-7-18-16(11)21;7-5-2-1-3-6(8)4-5;;/h1-8,11-12,24,26H,9-10H2,(H,23,27);1-5,8,19H,6-7H2,(H,18,21);1-4,7-8H;;/q;;;+1;-1.

What are the key properties of sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 803.25 g/mol, XLogP of 5.40, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzene-1,3-diol;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;2-[2-(3-hydroxyphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158518274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).