4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C33H43N3O5 — CID 11577691

About 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11577691) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 11577691
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: COc1ccc(C2CCC(CNCCCCCN3N=C(c4ccc(OC)c(OC)c4)C4CC=CCC4C3=O)O2)cc1
• InChI: InChI=1S/C33H43N3O5/c1-38-25-14-11-23(12-15-25)29-18-16-26(41-29)22-34-19-7-4-8-20-36-33(37)28-10-6-5-9-27(28)32(35-36)24-13-17-30(39-2)31(21-24)40-3/h5-6,11-15,17,21,26-29,34H,4,7-10,16,18-20,22H2,1-3H3
• InChIKey: XFZXYKNTJNZMJW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11577691) is 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2CCC(CNCCCCCN3N=C(c4ccc(OC)c(OC)c4)C4CC=CCC4C3=O)O2)cc1.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is XFZXYKNTJNZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-38-25-14-11-23(12-15-25)29-18-16-26(41-29)22-34-19-7-4-8-20-36-33(37)28-10-6-5-9-27(28)32(35-36)24-13-17-30(39-2)31(21-24)40-3/h5-6,11-15,17,21,26-29,34H,4,7-10,16,18-20,22H2,1-3H3.

What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 561.72 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-2-[5-[[5-(4-methoxyphenyl)oxolan-2-yl]methylamino]pentyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11577691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).