4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione

C36H36N4O8 — CID 138382434

About 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione

4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione (PubChem CID 138382434) has the molecular formula C36H36N4O8 and a molecular weight of 652.70 g/mol. Its IUPAC name is 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione.

Molecular Properties

• Compound Name: 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
• PubChem CID: 138382434
• Molecular Formula: C36H36N4O8
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.25
• IUPAC Name: 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione
• SMILES: COc1cc2ccc1CNC(=O)C1(CCN(C(=O)c3ccccn3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2
• InChI: InChI=1S/C36H36N4O8/c1-44-30-13-7-24-21-32(30)47-28-8-6-25(31(22-28)45-2)23-39-35(43)36(14-18-40(19-15-36)34(42)29-5-3-4-16-37-29)48-27-11-9-26(10-12-27)46-20-17-38-33(24)41/h3-13,16,21-22H,14-15,17-20,23H2,1-2H3,(H,38,41)(H,39,43)
• InChIKey: DCMRJICMOXXZLI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione?

The IUPAC name of 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione (CID 138382434) is 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione.

What is the SMILES notation for 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione?

The canonical SMILES for 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione is COc1cc2ccc1CNC(=O)C1(CCN(C(=O)c3ccccn3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2.

What is the InChIKey of 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione?

The InChIKey is DCMRJICMOXXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O8/c1-44-30-13-7-24-21-32(30)47-28-8-6-25(31(22-28)45-2)23-39-35(43)36(14-18-40(19-15-36)34(42)29-5-3-4-16-37-29)48-27-11-9-26(10-12-27)46-20-17-38-33(24)41/h3-13,16,21-22H,14-15,17-20,23H2,1-2H3,(H,38,41)(H,39,43).

What are the key properties of 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione?

4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione has a molecular weight of 652.70 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,23-dimethoxy-1'-(pyridine-2-carbonyl)spiro[2,12,17-trioxa-9,20-diazatetracyclo[20.2.2.213,16.13,7]nonacosa-1(24),3,5,7(29),13(28),14,16(27),22,25-nonaene-18,4'-piperidine]-8,19-dione is sourced from PubChem (CID 138382434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).