4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C32H31FN6O2 — CID 90395816

About 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395816) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90395816
• Molecular Formula: C32H31FN6O2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN3CCCCC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C32H31FN6O2/c1-18-29(19(2)41-38-18)24-16-26-23(17-27(24)40-3)30-31(21-9-11-34-25-8-7-20(33)15-22(21)25)36-28(37-32(30)35-26)10-14-39-12-5-4-6-13-39/h7-9,11,15-17H,4-6,10,12-14H2,1-3H3,(H,35,36,37)
• InChIKey: BBACIKYIBFMODX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395816) is 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CCN3CCCCC3)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is BBACIKYIBFMODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-18-29(19(2)41-38-18)24-16-26-23(17-27(24)40-3)30-31(21-9-11-34-25-8-7-20(33)15-22(21)25)36-28(37-32(30)35-26)10-14-39-12-5-4-6-13-39/h7-9,11,15-17H,4-6,10,12-14H2,1-3H3,(H,35,36,37).

What are the key properties of 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 550.64 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-fluoroquinolin-4-yl)-6-methoxy-2-(2-piperidin-1-ylethyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).