[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]-(3,3-dimethylpiperazin-1-yl)methanone

C34H34N6O3 — CID 90387646

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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 90387646) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-1-yl)methanone
• PubChem CID: 90387646
• Molecular Formula: C34H34N6O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.27
• 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]-(3,3-dimethylpiperazin-1-yl)methanone
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCNC(C)(C)C4)c4ccccc34)c12
• InChI: InChI=1S/C34H34N6O3/c1-18-29(19(2)43-39-18)26-15-27-25(16-28(26)42-6)30-31(36-20(3)37-32(30)38-27)23-11-12-24(22-10-8-7-9-21(22)23)33(41)40-14-13-35-34(4,5)17-40/h7-12,15-16,35H,13-14,17H2,1-6H3,(H,36,37,38)
• InChIKey: GNKBPLAKBXGCJJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-1-yl)methanone (CID 90387646) 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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-1-yl)methanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCNC(C)(C)C4)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]-(3,3-dimethylpiperazin-1-yl)methanone?

The InChIKey is GNKBPLAKBXGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O3/c1-18-29(19(2)43-39-18)26-15-27-25(16-28(26)42-6)30-31(36-20(3)37-32(30)38-27)23-11-12-24(22-10-8-7-9-21(22)23)33(41)40-14-13-35-34(4,5)17-40/h7-12,15-16,35H,13-14,17H2,1-6H3,(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]-(3,3-dimethylpiperazin-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]-(3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 574.69 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 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]-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 90387646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).