2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one

C27H34N4O4 — CID 154808869

About 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one

2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 154808869) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

• Compound Name: 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
• PubChem CID: 154808869
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
• SMILES: COc1ccc2cnn(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCCC56)C43)c(=O)c2c1OC
• InChI: InChI=1S/C27H34N4O4/c1-34-22-9-8-18-14-28-31(27(33)24(18)26(22)35-2)16-23(32)30-11-5-6-17-12-19-13-20(25(17)30)15-29-10-4-3-7-21(19)29/h8-9,12,14,19-21,25H,3-7,10-11,13,15-16H2,1-2H3/t19-,20+,21?,25?/m1/s1
• InChIKey: WXVGQKSLOIXHMC-NNCHSUKDSA-N
• XLogP: 2.84
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one?

The IUPAC name of 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one (CID 154808869) is 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one.

What is the SMILES notation for 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one?

The canonical SMILES for 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCCC56)C43)c(=O)c2c1OC.

What is the InChIKey of 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one?

The InChIKey is WXVGQKSLOIXHMC-NNCHSUKDSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-34-22-9-8-18-14-28-31(27(33)24(18)26(22)35-2)16-23(32)30-11-5-6-17-12-19-13-20(25(17)30)15-29-10-4-3-7-21(19)29/h8-9,12,14,19-21,25H,3-7,10-11,13,15-16H2,1-2H3/t19-,20+,21?,25?/m1/s1.

What are the key properties of 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one?

2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 478.59 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 154808869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).