1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea

C27H40N6O4 — CID 42833419

About 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea

1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea (PubChem CID 42833419) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
• PubChem CID: 42833419
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)CC(C)C
• InChI: InChI=1S/C27H40N6O4/c1-6-12-28-27(35)33(18-20(2)3)19-26(34)32-14-7-13-31(15-16-32)25-11-9-22(29-30-25)21-8-10-23(36-4)24(17-21)37-5/h8-11,17,20H,6-7,12-16,18-19H2,1-5H3,(H,28,35)
• InChIKey: UFYYDISNITZATM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea?

The IUPAC name of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea (CID 42833419) is 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea.

What is the SMILES notation for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea?

The canonical SMILES for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea is CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)CC(C)C.

What is the InChIKey of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea?

The InChIKey is UFYYDISNITZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-6-12-28-27(35)33(18-20(2)3)19-26(34)32-14-7-13-31(15-16-32)25-11-9-22(29-30-25)21-8-10-23(36-4)24(17-21)37-5/h8-11,17,20H,6-7,12-16,18-19H2,1-5H3,(H,28,35).

What are the key properties of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea?

1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea has a molecular weight of 512.66 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-methylpropyl)-3-propylurea is sourced from PubChem (CID 42833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).