N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide

C22H27N3O3 — CID 92555926

IUPACN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)Cn2nc(C)ccc2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-14-7-12-20(27)25(24-14)13-19(26)23-22-18-6-4-3-5-17(18)21(22)15-8-10-16(28-2)11-9-15/h7-12,17-18,21-22H,3-6,13H2,1-2H3,(H,23,26)/t17-,18+,21+,22+/m1/s1
InChIKeyROEPNTZFIYXENM-KSCDAYEDSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds5

About N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide

N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide (PubChem CID 92555926) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
PubChem CID92555926
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)Cn2nc(C)ccc2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-14-7-12-20(27)25(24-14)13-19(26)23-22-18-6-4-3-5-17(18)21(22)15-8-10-16(28-2)11-9-15/h7-12,17-18,21-22H,3-6,13H2,1-2H3,(H,23,26)/t17-,18+,21+,22+/m1/s1
InChIKeyROEPNTZFIYXENM-KSCDAYEDSA-N
XLogP2.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 92596564
N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596571
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596568
N-[(7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-methylpyridine-3-carboxamide
CID 110216229
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 122278381
cyclooctane;2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 75366540
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(1R,6R,7S,8R)-8-phenyl-7-bicyclo[4.2.0]octanyl]propanamide
CID 125037389
2-(3-methyl-6-oxopyridazin-1-yl)-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 95761041
(2S)-N-[(1R,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-morpholin-4-ylpropanamide
CID 125037348
N-[(1S,6R,7S,8R)-8-(3,4-dimethoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 92596472
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
4-(3,5-dimethylpyrazol-1-yl)-N-[(6R,7S)-7-phenyl-6-bicyclo[3.2.0]heptanyl]butanamide
CID 46956350

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The IUPAC name of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide (CID 92555926) is N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide.
What is the SMILES notation for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The canonical SMILES for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide is COc1ccc([C@H]2[C@@H]3CCCC[C@@H]3[C@@H]2NC(=O)Cn2nc(C)ccc2=O)cc1.
What is the InChIKey of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
The InChIKey is ROEPNTZFIYXENM-KSCDAYEDSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-7-12-20(27)25(24-14)13-19(26)23-22-18-6-4-3-5-17(18)21(22)15-8-10-16(28-2)11-9-15/h7-12,17-18,21-22H,3-6,13H2,1-2H3,(H,23,26)/t17-,18+,21+,22+/m1/s1.
What are the key properties of N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide?
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide is sourced from PubChem (CID 92555926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).