4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one

C26H32N4O2 — CID 154808901

About 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one

4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one (PubChem CID 154808901) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one.

Molecular Properties

• Compound Name: 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
• PubChem CID: 154808901
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
• SMILES: Cn1nc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2c1=O
• InChI: InChI=1S/C26H32N4O2/c1-28-26(32)21-9-3-2-8-20(21)22(27-28)15-24(31)30-12-6-7-17-13-18-14-19(25(17)30)16-29-11-5-4-10-23(18)29/h2-3,8-9,13,18-19,23,25H,4-7,10-12,14-16H2,1H3/t18-,19+,23-,25-/m1/s1
• InChIKey: FRVAKXNDVPTLIH-AAYSFUBESA-N
• XLogP: 2.90
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one?

The IUPAC name of 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one (CID 154808901) is 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one.

What is the SMILES notation for 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one?

The canonical SMILES for 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one is Cn1nc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2c1=O.

What is the InChIKey of 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one?

The InChIKey is FRVAKXNDVPTLIH-AAYSFUBESA-N. The full InChI is InChI=1S/C26H32N4O2/c1-28-26(32)21-9-3-2-8-20(21)22(27-28)15-24(31)30-12-6-7-17-13-18-14-19(25(17)30)16-29-11-5-4-10-23(18)29/h2-3,8-9,13,18-19,23,25H,4-7,10-12,14-16H2,1H3/t18-,19+,23-,25-/m1/s1.

What are the key properties of 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one?

4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one has a molecular weight of 432.57 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 154808901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).