[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone

C33H32N6O3 — CID 90387717

About [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90387717) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 90387717
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)CC4)c4ccccc34)c12
• InChI: InChI=1S/C33H32N6O3/c1-18-29(19(2)42-37-18)26-16-27-25(17-28(26)41-5)30-31(34-20(3)35-32(30)36-27)23-10-11-24(22-9-7-6-8-21(22)23)33(40)39-14-12-38(4)13-15-39/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36)
• InChIKey: QBWYZTMYCRAFMA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 90387717) is [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)CC4)c4ccccc34)c12.

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

The InChIKey is QBWYZTMYCRAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-18-29(19(2)42-37-18)26-16-27-25(17-28(26)41-5)30-31(34-20(3)35-32(30)36-27)23-10-11-24(22-9-7-6-8-21(22)23)33(40)39-14-12-38(4)13-15-39/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36).

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

[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 560.66 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).