3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide

C36H39N7O4 — CID 90387860

About 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide

3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide (PubChem CID 90387860) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide
• PubChem CID: 90387860
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(C5COC5)CC4)cc(C(C)(C)C#N)c3)c12
• InChI: InChI=1S/C36H39N7O4/c1-19-31(20(2)47-42-19)28-14-29-27(15-30(28)45-6)32-33(38-21(3)39-34(32)41-29)22-11-23(13-24(12-22)36(4,5)18-37)35(44)40-25-7-9-43(10-8-25)26-16-46-17-26/h11-15,25-26H,7-10,16-17H2,1-6H3,(H,40,44)(H,38,39,41)
• InChIKey: KQNWYTIIKUPKGE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide (CID 90387860) is 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide.

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

The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(=O)NC4CCN(C5COC5)CC4)cc(C(C)(C)C#N)c3)c12.

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

The InChIKey is KQNWYTIIKUPKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-19-31(20(2)47-42-19)28-14-29-27(15-30(28)45-6)32-33(38-21(3)39-34(32)41-29)22-11-23(13-24(12-22)36(4,5)18-37)35(44)40-25-7-9-43(10-8-25)26-16-46-17-26/h11-15,25-26H,7-10,16-17H2,1-6H3,(H,40,44)(H,38,39,41).

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

3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide has a molecular weight of 633.75 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N-[1-(oxetan-3-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 90387860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).