ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate

C30H34N4O3 — CID 143956590

About ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate

ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate (PubChem CID 143956590) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate
• PubChem CID: 143956590
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)C[C@H](c1ccccc1)N1COCN(Cc2cn(C)c3cccc(C)c23)c2cnc(C)cc21
• InChI: InChI=1S/C30H34N4O3/c1-5-37-29(35)15-26(23-11-7-6-8-12-23)34-20-36-19-33(28-16-31-22(3)14-27(28)34)18-24-17-32(4)25-13-9-10-21(2)30(24)25/h6-14,16-17,26H,5,15,18-20H2,1-4H3/t26-/m1/s1
• InChIKey: FGPZVWCOHKKYGI-AREMUKBSSA-N
• XLogP: 5.64
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate?

The IUPAC name of ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate (CID 143956590) is ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate.

What is the SMILES notation for ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate?

The canonical SMILES for ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate is CCOC(=O)C[C@H](c1ccccc1)N1COCN(Cc2cn(C)c3cccc(C)c23)c2cnc(C)cc21.

What is the InChIKey of ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate?

The InChIKey is FGPZVWCOHKKYGI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-5-37-29(35)15-26(23-11-7-6-8-12-23)34-20-36-19-33(28-16-31-22(3)14-27(28)34)18-24-17-32(4)25-13-9-10-21(2)30(24)25/h6-14,16-17,26H,5,15,18-20H2,1-4H3/t26-/m1/s1.

What are the key properties of ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate?

ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate has a molecular weight of 498.63 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[5-[(1,4-dimethylindol-3-yl)methyl]-8-methyl-2,4-dihydropyrido[3,4-d][1,3,6]oxadiazepin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 143956590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).