2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide

C28H34N6O3 — CID 146524577

IUPAC2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
SMILESO=C(Nc1ccc2c(c1)NC(=O)C21CCOCC1)C(Nc1ccc2nccn2n1)C1CCCCCCC1
InChIInChI=1S/C28H34N6O3/c35-26(30-20-8-9-21-22(18-20)31-27(36)28(21)12-16-37-17-13-28)25(19-6-4-2-1-3-5-7-19)32-23-10-11-24-29-14-15-34(24)33-23/h8-11,14-15,18-19,25H,1-7,12-13,16-17H2,(H,30,35)(H,31,36)(H,32,33)
InChIKeyBKIRWAUFOGXVQE-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.51
Rot. Bonds5

About 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide

2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide (PubChem CID 146524577) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide.

Molecular Properties

Compound Name2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
PubChem CID146524577
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
SMILESO=C(Nc1ccc2c(c1)NC(=O)C21CCOCC1)C(Nc1ccc2nccn2n1)C1CCCCCCC1
InChIInChI=1S/C28H34N6O3/c35-26(30-20-8-9-21-22(18-20)31-27(36)28(21)12-16-37-17-13-28)25(19-6-4-2-1-3-5-7-19)32-23-10-11-24-29-14-15-34(24)33-23/h8-11,14-15,18-19,25H,1-7,12-13,16-17H2,(H,30,35)(H,31,36)(H,32,33)
InChIKeyBKIRWAUFOGXVQE-UHFFFAOYSA-N
XLogP4.51
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclooctyl-2-[(5-methyl-2-pyridinyl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
CID 146524592
N-[1-cyclohexyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-(difluoromethyl)-5-methylpyrazole-3-carboxamide
CID 146524617
(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide
CID 146524571
N-[(1S)-1-cyclohexyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 146524442
2-methoxyethyl N-[(1S)-1-cyclohexyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]carbamate
CID 146524623
1,2-oxazol-5-ylmethyl N-[1-cyclohexyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]carbamate
CID 146524411
1-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-2-oxospiro[indole-3,4'-oxane]-6-carboxamide
CID 146524452
ethyl 2-cyclohexyl-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]propanoate
CID 146524632
N-[1-cyclooctyl-2-oxo-2-[(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)amino]ethyl]-2-methylpyrazole-3-carboxamide
CID 142495242
2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
CID 146524713
(2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
CID 142495251
3-methyl-N-[1-(3-methylcyclopentyl)-2-oxo-2-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 146524352

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The IUPAC name of 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide (CID 146524577) is 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide.
What is the SMILES notation for 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The canonical SMILES for 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide is O=C(Nc1ccc2c(c1)NC(=O)C21CCOCC1)C(Nc1ccc2nccn2n1)C1CCCCCCC1.
What is the InChIKey of 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
The InChIKey is BKIRWAUFOGXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c35-26(30-20-8-9-21-22(18-20)31-27(36)28(21)12-16-37-17-13-28)25(19-6-4-2-1-3-5-7-19)32-23-10-11-24-29-14-15-34(24)33-23/h8-11,14-15,18-19,25H,1-7,12-13,16-17H2,(H,30,35)(H,31,36)(H,32,33).
What are the key properties of 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide?
2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide has a molecular weight of 502.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-2-(imidazo[1,2-b]pyridazin-6-ylamino)-N-(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)acetamide is sourced from PubChem (CID 146524577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).