1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid

C36H56N6O6 — CID 161298830

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid (PubChem CID 161298830) has the molecular formula C36H56N6O6 and a molecular weight of 668.88 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid
• PubChem CID: 161298830
• Molecular Formula: C36H56N6O6
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.43
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(CC)c(CC)c(OC(CC)CC)nn12
• InChI: InChI=1S/C31H46N6O4.C5H10O2/c1-9-21(10-2)41-29-23(12-4)22(11-3)28-33-36(30(32)37(28)34-29)19-26(38)20-17-24(31(5,6)7)27(39-8)25(18-20)35-13-15-40-16-14-35;1-5(2,3)4(6)7/h17-18,21,32H,9-16,19H2,1-8H3;1-3H3,(H,6,7)/b32-30+
• InChIKey: VHIHFJNACUYQMV-LIIBIFOCSA-N
• XLogP: 5.85
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid?

The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid (CID 161298830) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid.

What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid?

The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(CC)c(CC)c(OC(CC)CC)nn12.

What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid?

The InChIKey is VHIHFJNACUYQMV-LIIBIFOCSA-N. The full InChI is InChI=1S/C31H46N6O4.C5H10O2/c1-9-21(10-2)41-29-23(12-4)22(11-3)28-33-36(30(32)37(28)34-29)19-26(38)20-17-24(31(5,6)7)27(39-8)25(18-20)35-13-15-40-16-14-35;1-5(2,3)4(6)7/h17-18,21,32H,9-16,19H2,1-8H3;1-3H3,(H,6,7)/b32-30+;.

What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid?

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid has a molecular weight of 668.88 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(7,8-diethyl-3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2-dimethylpropanoic acid is sourced from PubChem (CID 161298830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).