N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide

C34H34N6O4 — CID 90388422

About N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide

N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide (PubChem CID 90388422) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide
• PubChem CID: 90388422
• Molecular Formula: C34H34N6O4
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.26
• IUPAC Name: N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CN4CCC(O)CC4)c4ccccc34)c12
• InChI: InChI=1S/C34H34N6O4/c1-18-31(19(2)44-39-18)26-15-28-25(16-29(26)43-4)32-33(35-20(3)36-34(32)38-28)24-9-10-27(23-8-6-5-7-22(23)24)37-30(42)17-40-13-11-21(41)12-14-40/h5-10,15-16,21,41H,11-14,17H2,1-4H3,(H,37,42)(H,35,36,38)
• InChIKey: LSOBPHKVJDHSDL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 129.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide?

The IUPAC name of N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide (CID 90388422) is N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide.

What is the SMILES notation for N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide?

The canonical SMILES for N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CN4CCC(O)CC4)c4ccccc34)c12.

What is the InChIKey of N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide?

The InChIKey is LSOBPHKVJDHSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c1-18-31(19(2)44-39-18)26-15-28-25(16-29(26)43-4)32-33(35-20(3)36-34(32)38-28)24-9-10-27(23-8-6-5-7-22(23)24)37-30(42)17-40-13-11-21(41)12-14-40/h5-10,15-16,21,41H,11-14,17H2,1-4H3,(H,37,42)(H,35,36,38).

What are the key properties of N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide?

N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide has a molecular weight of 590.68 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-2-(4-hydroxypiperidin-1-yl)acetamide is sourced from PubChem (CID 90388422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).