N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C29H35N5O3 — CID 93156626

About N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 93156626) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 93156626
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C29H35N5O3/c1-4-22(2)34(29(36)24-9-6-5-7-10-24)21-28(35)33-18-8-17-32(19-20-33)27-16-15-26(30-31-27)23-11-13-25(37-3)14-12-23/h5-7,9-16,22H,4,8,17-21H2,1-3H3/t22-/m1/s1
• InChIKey: APJVSCFZGSABED-JOCHJYFZSA-N
• XLogP: 4.13
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 93156626) is N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CC[C@@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1.

What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The InChIKey is APJVSCFZGSABED-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-4-22(2)34(29(36)24-9-6-5-7-10-24)21-28(35)33-18-8-17-32(19-20-33)27-16-15-26(30-31-27)23-11-13-25(37-3)14-12-23/h5-7,9-16,22H,4,8,17-21H2,1-3H3/t22-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93156626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).