4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C29H29F2N5O — CID 67284882

About 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67284882) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 67284882
• Molecular Formula: C29H29F2N5O
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1cncc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
• InChI: InChI=1S/C29H29F2N5O/c1-17-9-19(14-32-13-17)26-18(2)27(25-22(31)10-20(30)11-23(25)34-26)36-16-29(3,4)28-24(36)12-21(15-33-28)35-5-7-37-8-6-35/h9-15H,5-8,16H2,1-4H3
• InChIKey: BNTWZPRBUMIFGU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67284882) is 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1cncc(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.

What is the InChIKey of 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is BNTWZPRBUMIFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c1-17-9-19(14-32-13-17)26-18(2)27(25-22(31)10-20(30)11-23(25)34-26)36-16-29(3,4)28-24(36)12-21(15-33-28)35-5-7-37-8-6-35/h9-15H,5-8,16H2,1-4H3.

What are the key properties of 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 501.58 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5,7-difluoro-3-methyl-2-(5-methyl-3-pyridinyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67284882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).