4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C31H30N6O2 — CID 90395821

About 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395821) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90395821
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c(N5CCNCC5)cccc34)c12
• InChI: InChI=1S/C31H30N6O2/c1-17-28(18(2)39-36-17)24-15-25-23(16-27(24)38-4)29-30(33-19(3)34-31(29)35-25)22-9-5-8-21-20(22)7-6-10-26(21)37-13-11-32-12-14-37/h5-10,15-16,32H,11-14H2,1-4H3,(H,33,34,35)
• InChIKey: UWGVHVUPBNQDJQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 92.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395821) is 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4c(N5CCNCC5)cccc34)c12.

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

The InChIKey is UWGVHVUPBNQDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-17-28(18(2)39-36-17)24-15-25-23(16-27(24)38-4)29-30(33-19(3)34-31(29)35-25)22-9-5-8-21-20(22)7-6-10-26(21)37-13-11-32-12-14-37/h5-10,15-16,32H,11-14H2,1-4H3,(H,33,34,35).

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

4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 518.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-2-methyl-4-(5-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).