[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-propan-2-ylpiperazin-1-yl)methanone

C35H36N6O3 — CID 90387752

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 90387752) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methanone
• PubChem CID: 90387752
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• 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-propan-2-ylpiperazin-1-yl)methanone
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C(C)C)CC4)c4ccccc34)c12
• InChI: InChI=1S/C35H36N6O3/c1-19(2)40-13-15-41(16-14-40)35(42)26-12-11-25(23-9-7-8-10-24(23)26)33-32-27-18-30(43-6)28(31-20(3)39-44-21(31)4)17-29(27)38-34(32)37-22(5)36-33/h7-12,17-19H,13-16H2,1-6H3,(H,36,37,38)
• InChIKey: ITBRGMAKQLLBEQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.69
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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methanone (CID 90387752) 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C(C)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-propan-2-ylpiperazin-1-yl)methanone?

The InChIKey is ITBRGMAKQLLBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-19(2)40-13-15-41(16-14-40)35(42)26-12-11-25(23-9-7-8-10-24(23)26)33-32-27-18-30(43-6)28(31-20(3)39-44-21(31)4)17-29(27)38-34(32)37-22(5)36-33/h7-12,17-19H,13-16H2,1-6H3,(H,36,37,38).

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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 588.71 g/mol, XLogP of 6.69, 5 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-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 90387752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).