2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide

C26H36ClN5O4 — CID 59574215

About 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide

2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 59574215) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 59574215
• Molecular Formula: C26H36ClN5O4
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: COC[C@@H](O)CN(Cc1ccncc1)C(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Cl)c1=O
• InChI: InChI=1S/C26H36ClN5O4/c1-16-20-9-18(26(20,2)3)10-21(16)30-22-11-29-32(25(35)24(22)27)14-23(34)31(13-19(33)15-36-4)12-17-5-7-28-8-6-17/h5-8,11,16,18-21,30,33H,9-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-/m1/s1
• InChIKey: HCJXITYTTFSPMM-BVJIBDCISA-N
• XLogP: 2.81
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide (CID 59574215) is 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide is COC[C@@H](O)CN(Cc1ccncc1)C(=O)Cn1ncc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(Cl)c1=O.

What is the InChIKey of 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is HCJXITYTTFSPMM-BVJIBDCISA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-16-20-9-18(26(20,2)3)10-21(16)30-22-11-29-32(25(35)24(22)27)14-23(34)31(13-19(33)15-36-4)12-17-5-7-28-8-6-17/h5-8,11,16,18-21,30,33H,9-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-/m1/s1.

What are the key properties of 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide?

2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 518.06 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(2S)-2-hydroxy-3-methoxypropyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 59574215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).