2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide

C29H33N7O4 — CID 163396356

IUPAC2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide
SMILESCOC1CC(Oc2cc3nn(C4CCC5(CC4)CN(C(C)=O)C5)cc3cc2C(=O)Nc2cnc3cccnn23)C1
InChIInChI=1S/C29H33N7O4/c1-18(37)34-16-29(17-34)7-5-20(6-8-29)35-15-19-10-23(25(13-24(19)33-35)40-22-11-21(12-22)39-2)28(38)32-27-14-30-26-4-3-9-31-36(26)27/h3-4,9-10,13-15,20-22H,5-8,11-12,16-17H2,1-2H3,(H,32,38)
InChIKeyFKRCXWXNDQEWLF-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.85
Rot. Bonds6

About 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide

2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide (PubChem CID 163396356) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide
PubChem CID163396356
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide
SMILESCOC1CC(Oc2cc3nn(C4CCC5(CC4)CN(C(C)=O)C5)cc3cc2C(=O)Nc2cnc3cccnn23)C1
InChIInChI=1S/C29H33N7O4/c1-18(37)34-16-29(17-34)7-5-20(6-8-29)35-15-19-10-23(25(13-24(19)33-35)40-22-11-21(12-22)39-2)28(38)32-27-14-30-26-4-3-9-31-36(26)27/h3-4,9-10,13-15,20-22H,5-8,11-12,16-17H2,1-2H3,(H,32,38)
InChIKeyFKRCXWXNDQEWLF-UHFFFAOYSA-N
XLogP3.85
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide?
The IUPAC name of 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide (CID 163396356) is 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide.
What is the SMILES notation for 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide?
The canonical SMILES for 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide is COC1CC(Oc2cc3nn(C4CCC5(CC4)CN(C(C)=O)C5)cc3cc2C(=O)Nc2cnc3cccnn23)C1.
What is the InChIKey of 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide?
The InChIKey is FKRCXWXNDQEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-18(37)34-16-29(17-34)7-5-20(6-8-29)35-15-19-10-23(25(13-24(19)33-35)40-22-11-21(12-22)39-2)28(38)32-27-14-30-26-4-3-9-31-36(26)27/h3-4,9-10,13-15,20-22H,5-8,11-12,16-17H2,1-2H3,(H,32,38).
What are the key properties of 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide?
2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-2-azaspiro[3.5]nonan-7-yl)-N-imidazo[1,2-b]pyridazin-3-yl-6-(3-methoxycyclobutyl)oxyindazole-5-carboxamide is sourced from PubChem (CID 163396356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).