ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate

C27H32N6O5 — CID 140896680

About ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate

ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate (PubChem CID 140896680) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate
• PubChem CID: 140896680
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1cnc(-c2ccc3cc(C(N)=O)cnn23)cc1NC12CCC(O)(CC1)CC2
• InChI: InChI=1S/C27H32N6O5/c1-2-38-23(34)5-12-29-25(36)19-16-30-21(22-4-3-18-13-17(24(28)35)15-31-33(18)22)14-20(19)32-26-6-9-27(37,10-7-26)11-8-26/h3-4,13-16,37H,2,5-12H2,1H3,(H2,28,35)(H,29,36)(H,30,32)
• InChIKey: QDQLSQDZBBHTKA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 160.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate (CID 140896680) is ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1cnc(-c2ccc3cc(C(N)=O)cnn23)cc1NC12CCC(O)(CC1)CC2.

What is the InChIKey of ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate?

The InChIKey is QDQLSQDZBBHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-2-38-23(34)5-12-29-25(36)19-16-30-21(22-4-3-18-13-17(24(28)35)15-31-33(18)22)14-20(19)32-26-6-9-27(37,10-7-26)11-8-26/h3-4,13-16,37H,2,5-12H2,1H3,(H2,28,35)(H,29,36)(H,30,32).

What are the key properties of ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate?

ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 520.59 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 140896680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).