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

C31H32F2N4O2 — CID 67284688

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

4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67284688) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 67284688
• Molecular Formula: C31H32F2N4O2
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.25
• IUPAC Name: 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: COc1cccc(Cc2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
• InChI: InChI=1S/C31H32F2N4O2/c1-19-25(13-20-6-5-7-23(12-20)38-4)35-26-15-21(32)14-24(33)28(26)29(19)37-18-31(2,3)30-27(37)16-22(17-34-30)36-8-10-39-11-9-36/h5-7,12,14-17H,8-11,13,18H2,1-4H3
• InChIKey: AHYZQEFOHOYMIP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67284688) is 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-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-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is COc1cccc(Cc2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.

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

The InChIKey is AHYZQEFOHOYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-19-25(13-20-6-5-7-23(12-20)38-4)35-26-15-21(32)14-24(33)28(26)29(19)37-18-31(2,3)30-27(37)16-22(17-34-30)36-8-10-39-11-9-36/h5-7,12,14-17H,8-11,13,18H2,1-4H3.

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

4-[1-[5,7-difluoro-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 530.62 g/mol, XLogP of 6.08, 5 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-2-[(3-methoxyphenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67284688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).