6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one

C23H30N4O2 — CID 110136840

IUPAC6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one
SMILESCN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C23H30N4O2/c1-25-18(15-17-9-5-3-6-10-17)16-21-20(25)11-7-4-8-14-27(21)23(29)19-12-13-22(28)26(2)24-19/h3,5-6,9-10,12-13,18,20-21H,4,7-8,11,14-16H2,1-2H3/t18-,20-,21+/m1/s1
InChIKeyTWGDAFIFQANQNS-NRSPTQNISA-N
MW394.52 g/mol
LogP2.48
Rot. Bonds3

About 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one

6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one (PubChem CID 110136840) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one
PubChem CID110136840
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one
SMILESCN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C23H30N4O2/c1-25-18(15-17-9-5-3-6-10-17)16-21-20(25)11-7-4-8-14-27(21)23(29)19-12-13-22(28)26(2)24-19/h3,5-6,9-10,12-13,18,20-21H,4,7-8,11,14-16H2,1-2H3/t18-,20-,21+/m1/s1
InChIKeyTWGDAFIFQANQNS-NRSPTQNISA-N
XLogP2.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one with MolForge

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Related Compounds

[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-(4-amino-1,2,5-oxadiazol-3-yl)methanone
CID 110136830
3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62217813
2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
CID 97030316
6-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
CID 95736213
2-methyl-6-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidine-1-carbonyl]pyridazin-3-one
CID 95592322
2-benzyl-6-(2-methylpiperidine-1-carbonyl)pyridazin-3-one
CID 51145418
2-methyl-6-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyridazin-3-one
CID 45229333
1-[(2R,3aS,9aR)-2-benzyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110136825
1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110136823
1-[(2R,3aS,9aR)-2-benzyl-1-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 110136874
3-methyl-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidine-2-carboxylic acid
CID 107069832
2-methyl-6-(2-pyridin-3-ylpiperidine-1-carbonyl)pyridazin-3-one
CID 74249642

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one (CID 110136840) is 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one is CN1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ccc(=O)n(C)n1.
What is the InChIKey of 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is TWGDAFIFQANQNS-NRSPTQNISA-N. The full InChI is InChI=1S/C23H30N4O2/c1-25-18(15-17-9-5-3-6-10-17)16-21-20(25)11-7-4-8-14-27(21)23(29)19-12-13-22(28)26(2)24-19/h3,5-6,9-10,12-13,18,20-21H,4,7-8,11,14-16H2,1-2H3/t18-,20-,21+/m1/s1.
What are the key properties of 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one?
6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 394.52 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3aS,9aR)-2-benzyl-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-4-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 110136840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).