2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone

C37H40N6O3 — CID 158932429

About 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone

2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone (PubChem CID 158932429) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
• PubChem CID: 158932429
• Molecular Formula: C37H40N6O3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.32
• IUPAC Name: 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
• SMILES: Cc1c(Cc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)c1C
• InChI: InChI=1S/C37H40N6O3/c1-23-26(16-32-36-27(11-13-38-32)15-25(17-39-36)18-42-14-12-28(44)19-42)7-5-8-29(23)30-9-6-10-31(24(30)2)37-40-33-20-43(21-34(33)46-37)35(45)22-41(3)4/h5-11,13,15,17,28,44H,12,14,16,18-22H2,1-4H3/t28-/m1/s1
• InChIKey: JJFQZPGEUDMEKB-MUUNZHRXSA-N
• XLogP: 5.13
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone (CID 158932429) is 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone is Cc1c(Cc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)c1C.

What is the InChIKey of 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?

The InChIKey is JJFQZPGEUDMEKB-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-23-26(16-32-36-27(11-13-38-32)15-25(17-39-36)18-42-14-12-28(44)19-42)7-5-8-29(23)30-9-6-10-31(24(30)2)37-40-33-20-43(21-34(33)46-37)35(45)22-41(3)4/h5-11,13,15,17,28,44H,12,14,16,18-22H2,1-4H3/t28-/m1/s1.

What are the key properties of 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone?

2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone has a molecular weight of 616.77 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone is sourced from PubChem (CID 158932429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).