2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile

C29H34ClN5O4 — CID 22337180

About 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile

2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile (PubChem CID 22337180) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile
• PubChem CID: 22337180
• Molecular Formula: C29H34ClN5O4
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile
• SMILES: COc1ccc(C2=NN(CCCCNCC(O)c3cc(Cl)c(N)c(C#N)c3)C(=O)C3CC=CCC23)cc1OC
• InChI: InChI=1S/C29H34ClN5O4/c1-38-25-10-9-18(15-26(25)39-2)28-21-7-3-4-8-22(21)29(37)35(34-28)12-6-5-11-33-17-24(36)19-13-20(16-31)27(32)23(30)14-19/h3-4,9-10,13-15,21-22,24,33,36H,5-8,11-12,17,32H2,1-2H3
• InChIKey: GIFOVFQICNYFIR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 133.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile?

The IUPAC name of 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile (CID 22337180) is 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile.

What is the SMILES notation for 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile?

The canonical SMILES for 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile is COc1ccc(C2=NN(CCCCNCC(O)c3cc(Cl)c(N)c(C#N)c3)C(=O)C3CC=CCC23)cc1OC.

What is the InChIKey of 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile?

The InChIKey is GIFOVFQICNYFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-38-25-10-9-18(15-26(25)39-2)28-21-7-3-4-8-22(21)29(37)35(34-28)12-6-5-11-33-17-24(36)19-13-20(16-31)27(32)23(30)14-19/h3-4,9-10,13-15,21-22,24,33,36H,5-8,11-12,17,32H2,1-2H3.

What are the key properties of 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile?

2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile has a molecular weight of 552.08 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 22337180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).