N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide

C30H35N5O4 — CID 46000836

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide (PubChem CID 46000836) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide
• PubChem CID: 46000836
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H35N5O4/c1-5-15-35(30(37)23-9-7-22(2)8-10-23)21-29(36)34-17-6-16-33(18-19-34)28-14-13-26(31-32-28)25-12-11-24(38-3)20-27(25)39-4/h5,7-14,20H,1,6,15-19,21H2,2-4H3
• InChIKey: PLIFGVLVDBYXMF-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide (CID 46000836) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide?

The InChIKey is PLIFGVLVDBYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-5-15-35(30(37)23-9-7-22(2)8-10-23)21-29(36)34-17-6-16-33(18-19-34)28-14-13-26(31-32-28)25-12-11-24(38-3)20-27(25)39-4/h5,7-14,20H,1,6,15-19,21H2,2-4H3.

What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide?

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 529.64 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 46000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).