7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C30H36N4O4 — CID 133066908

About 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133066908) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• PubChem CID: 133066908
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
• SMILES: CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2
• InChI: InChI=1S/C30H36N4O4/c1-33-21-30(15-7-6-10-22-9-2-5-13-25(22)38-20-8-14-26(33)35)16-18-34(19-17-30)29(37)27-23-11-3-4-12-24(23)28(36)32-31-27/h2-5,9,11-13H,6-8,10,14-21H2,1H3,(H,32,36)
• InChIKey: CDHKBAGBAACFHQ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The IUPAC name of 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133066908) is 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

What is the SMILES notation for 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The canonical SMILES for 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2.

What is the InChIKey of 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

The InChIKey is CDHKBAGBAACFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-33-21-30(15-7-6-10-22-9-2-5-13-25(22)38-20-8-14-26(33)35)16-18-34(19-17-30)29(37)27-23-11-3-4-12-24(23)28(36)32-31-27/h2-5,9,11-13H,6-8,10,14-21H2,1H3,(H,32,36).

What are the key properties of 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?

7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 516.64 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133066908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).