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

C46H40ClN6NaO4 — CID 158142917

IUPACsodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1cccc(O)c1.Cc1cccc(Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)c1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.[H-].[Na+]
InChIInChI=1S/C23H19N3O2.C16H12ClN3O.C7H8O.Na.H/c1-14-4-2-6-16(12-14)28-21-9-8-15-5-3-7-17(22(15)26-21)20-13-18-19(25-20)10-11-24-23(18)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;1-6-3-2-4-7(8)5-6;;/h2-9,12-13,25H,10-11H2,1H3,(H,24,27);1-5,8,19H,6-7H2,(H,18,21);2-5,8H,1H3;;/q;;;+1;-1
InChIKeyRUPACULYYYCNRZ-UHFFFAOYSA-N
MW799.31 g/mol
LogP6.60
Rot. Bonds4

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

sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 158142917) has the molecular formula C46H40ClN6NaO4 and a molecular weight of 799.31 g/mol. Its IUPAC name is sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Namesodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID158142917
Molecular FormulaC46H40ClN6NaO4
Molecular Weight799.31 g/mol
Exact Mass798.27
IUPAC Namesodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1cccc(O)c1.Cc1cccc(Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)c1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.[H-].[Na+]
InChIInChI=1S/C23H19N3O2.C16H12ClN3O.C7H8O.Na.H/c1-14-4-2-6-16(12-14)28-21-9-8-15-5-3-7-17(22(15)26-21)20-13-18-19(25-20)10-11-24-23(18)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;1-6-3-2-4-7(8)5-6;;/h2-9,12-13,25H,10-11H2,1H3,(H,24,27);1-5,8,19H,6-7H2,(H,18,21);2-5,8H,1H3;;/q;;;+1;-1
InChIKeyRUPACULYYYCNRZ-UHFFFAOYSA-N
XLogP6.60
TPSA145.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.31
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 158142917) is sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1cccc(O)c1.Cc1cccc(Oc2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)c1.O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.[H-].[Na+].
What is the InChIKey of sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is RUPACULYYYCNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C16H12ClN3O.C7H8O.Na.H/c1-14-4-2-6-16(12-14)28-21-9-8-15-5-3-7-17(22(15)26-21)20-13-18-19(25-20)10-11-24-23(18)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;1-6-3-2-4-7(8)5-6;;/h2-9,12-13,25H,10-11H2,1H3,(H,24,27);1-5,8,19H,6-7H2,(H,18,21);2-5,8H,1H3;;/q;;;+1;-1.
What are the key properties of sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 799.31 g/mol, XLogP of 6.60, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-chloroquinolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydride;3-methylphenol;2-[2-(3-methylphenoxy)quinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).