(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C29H33N3O4S — CID 69485812

About (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 69485812) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 69485812
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: CCOc1ccc(C2=NN(c3ccc(C(=O)N4CCSCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC
• InChI: InChI=1S/C29H33N3O4S/c1-3-35-25-14-11-21(19-26(25)36-4-2)27-23-7-5-6-8-24(23)29(34)32(30-27)22-12-9-20(10-13-22)28(33)31-15-17-37-18-16-31/h5-6,9-14,19,23-24H,3-4,7-8,15-18H2,1-2H3/t23-,24+/m0/s1
• InChIKey: FZLLROGAVXZKOE-BJKOFHAPSA-N
• XLogP: 5.01
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 69485812) is (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is CCOc1ccc(C2=NN(c3ccc(C(=O)N4CCSCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC.

What is the InChIKey of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is FZLLROGAVXZKOE-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-35-25-14-11-21(19-26(25)36-4-2)27-23-7-5-6-8-24(23)29(34)32(30-27)22-12-9-20(10-13-22)28(33)31-15-17-37-18-16-31/h5-6,9-14,19,23-24H,3-4,7-8,15-18H2,1-2H3/t23-,24+/m0/s1.

What are the key properties of (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 519.67 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-4-(3,4-diethoxyphenyl)-2-[4-(thiomorpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 69485812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).