N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide

C28H30ClN5O2 — CID 46002056

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 46002056) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide
• PubChem CID: 46002056
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C1CC1
• InChI: InChI=1S/C28H30ClN5O2/c1-20-7-2-3-8-22(20)28(36)34(21-11-12-21)19-27(35)33-16-6-15-32(17-18-33)26-14-13-25(30-31-26)23-9-4-5-10-24(23)29/h2-5,7-10,13-14,21H,6,11-12,15-19H2,1H3
• InChIKey: XMDQHFROCGWKSL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide?

The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide (CID 46002056) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide.

What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide?

The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide is Cc1ccccc1C(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C1CC1.

What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide?

The InChIKey is XMDQHFROCGWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-20-7-2-3-8-22(20)28(36)34(21-11-12-21)19-27(35)33-16-6-15-32(17-18-33)26-14-13-25(30-31-26)23-9-4-5-10-24(23)29/h2-5,7-10,13-14,21H,6,11-12,15-19H2,1H3.

What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide?

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 504.03 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 46002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).