2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C27H32N2O3 — CID 10895319

About 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10895319) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

• Compound Name: 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
• PubChem CID: 10895319
• Molecular Formula: C27H32N2O3
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.24
• IUPAC Name: 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
• SMILES: COc1cc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)ccc1OC1CCCC1
• InChI: InChI=1S/C27H32N2O3/c1-31-25-17-20(15-16-24(25)32-21-11-5-6-12-21)26-22-13-7-8-14-23(22)27(30)29(28-26)18-19-9-3-2-4-10-19/h2-4,9-10,15-17,21-23H,5-8,11-14,18H2,1H3
• InChIKey: MBPFNGJUEJNAOH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?

The IUPAC name of 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10895319) is 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

What is the SMILES notation for 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?

The canonical SMILES for 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1cc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)ccc1OC1CCCC1.

What is the InChIKey of 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?

The InChIKey is MBPFNGJUEJNAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-31-25-17-20(15-16-24(25)32-21-11-5-6-12-21)26-22-13-7-8-14-23(22)27(30)29(28-26)18-19-9-3-2-4-10-19/h2-4,9-10,15-17,21-23H,5-8,11-14,18H2,1H3.

What are the key properties of 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?

2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 432.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10895319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).