3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid

C21H27N5O7 — CID 22954994

About 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid

3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid (PubChem CID 22954994) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid.

Molecular Properties

• Compound Name: 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid
• PubChem CID: 22954994
• Molecular Formula: C21H27N5O7
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid
• SMILES: CNC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)C(=O)COc3cccnc3)N2C1=O
• InChI: InChI=1S/C21H27N5O7/c1-22-14-6-7-18(28)25-9-3-5-16(26(25)21(14)32)20(31)24-15(10-19(29)30)17(27)12-33-13-4-2-8-23-11-13/h2,4,8,11,14-16,22H,3,5-7,9-10,12H2,1H3,(H,24,31)(H,29,30)
• InChIKey: DTIQMDNVPTXPJZ-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid?

The IUPAC name of 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid (CID 22954994) is 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid.

What is the SMILES notation for 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid?

The canonical SMILES for 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid is CNC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)C(=O)COc3cccnc3)N2C1=O.

What is the InChIKey of 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid?

The InChIKey is DTIQMDNVPTXPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-22-14-6-7-18(28)25-9-3-5-16(26(25)21(14)32)20(31)24-15(10-19(29)30)17(27)12-33-13-4-2-8-23-11-13/h2,4,8,11,14-16,22H,3,5-7,9-10,12H2,1H3,(H,24,31)(H,29,30).

What are the key properties of 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid?

3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid has a molecular weight of 461.48 g/mol, XLogP of -0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid is sourced from PubChem (CID 22954994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).