14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide

C43H67N7O6 — CID 167291643

About 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide

14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide (PubChem CID 167291643) has the molecular formula C43H67N7O6 and a molecular weight of 778.05 g/mol. Its IUPAC name is 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide.

Molecular Properties

• Compound Name: 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide
• PubChem CID: 167291643
• Molecular Formula: C43H67N7O6
• Molecular Weight: 778.05 g/mol
• Exact Mass: 777.52
• IUPAC Name: 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide
• SMILES: C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N1CCOC2(CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C1)C(C)(C)C
• InChI: InChI=1S/C43H67N7O6/c1-31-27-32(51)29-50(31)41(55)39(42(2,3)4)45-37(53)19-13-11-9-7-5-6-8-10-12-14-20-38(54)49-25-26-56-43(30-49)21-23-48(24-22-43)35-28-34(46-47-40(35)44)33-17-15-16-18-36(33)52/h15-18,28,31-32,39,51-52H,5-14,19-27,29-30H2,1-4H3,(H2,44,47)(H,45,53)/t31-,32-,39-/m1/s1
• InChIKey: VGLBNKMGNQIWIU-QWZYCTBNSA-N
• XLogP: 5.82
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.05
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide?

The IUPAC name of 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide (CID 167291643) is 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide.

What is the SMILES notation for 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide?

The canonical SMILES for 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide is C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N1CCOC2(CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C1)C(C)(C)C.

What is the InChIKey of 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide?

The InChIKey is VGLBNKMGNQIWIU-QWZYCTBNSA-N. The full InChI is InChI=1S/C43H67N7O6/c1-31-27-32(51)29-50(31)41(55)39(42(2,3)4)45-37(53)19-13-11-9-7-5-6-8-10-12-14-20-38(54)49-25-26-56-43(30-49)21-23-48(24-22-43)35-28-34(46-47-40(35)44)33-17-15-16-18-36(33)52/h15-18,28,31-32,39,51-52H,5-14,19-27,29-30H2,1-4H3,(H2,44,47)(H,45,53)/t31-,32-,39-/m1/s1.

What are the key properties of 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide?

14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide has a molecular weight of 778.05 g/mol, XLogP of 5.82, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-14-oxotetradecanamide is sourced from PubChem (CID 167291643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).