2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine

C30H30N6O3 — CID 90395813

About 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine

2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine (PubChem CID 90395813) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine
• PubChem CID: 90395813
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(OCCN(C)C)nc4ccccc34)c12
• InChI: InChI=1S/C30H30N6O3/c1-16-27(17(2)39-35-16)22-13-24-21(14-25(22)37-6)28-29(31-18(3)32-30(28)34-24)20-15-26(38-12-11-36(4)5)33-23-10-8-7-9-19(20)23/h7-10,13-15H,11-12H2,1-6H3,(H,31,32,34)
• InChIKey: XYWMCDUJRBZDQQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine (CID 90395813) is 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(OCCN(C)C)nc4ccccc34)c12.

What is the InChIKey of 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine?

The InChIKey is XYWMCDUJRBZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-16-27(17(2)39-35-16)22-13-24-21(14-25(22)37-6)28-29(31-18(3)32-30(28)34-24)20-15-26(38-12-11-36(4)5)33-23-10-8-7-9-19(20)23/h7-10,13-15H,11-12H2,1-6H3,(H,31,32,34).

What are the key properties of 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine?

2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine has a molecular weight of 522.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 90395813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).