(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C29H35N3O3 — CID 68916156

About (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 68916156) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 68916156
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: COc1ccc(C2=NN(Cc3ccc(CN4CCCCC4)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC
• InChI: InChI=1S/C29H35N3O3/c1-34-26-15-14-23(18-27(26)35-2)28-24-8-4-5-9-25(24)29(33)32(30-28)20-22-12-10-21(11-13-22)19-31-16-6-3-7-17-31/h4-5,10-15,18,24-25H,3,6-9,16-17,19-20H2,1-2H3/t24-,25+/m1/s1
• InChIKey: SEHHXWJFLFPSLC-RPBOFIJWSA-N
• XLogP: 5.02
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.02
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 (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 68916156) is (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccc(CN4CCCCC4)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC.

What is the InChIKey of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is SEHHXWJFLFPSLC-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-34-26-15-14-23(18-27(26)35-2)28-24-8-4-5-9-25(24)29(33)32(30-28)20-22-12-10-21(11-13-22)19-31-16-6-3-7-17-31/h4-5,10-15,18,24-25H,3,6-9,16-17,19-20H2,1-2H3/t24-,25+/m1/s1.

What are the key properties of (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 473.62 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 68916156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).