(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C22H25N3O6 — CID 23571414

IUPAC(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)C2CCC3C/C=C\CC(NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIInChI=1S/C22H25N3O6/c26-18-12-16(22(30)31-18)24-20(28)17-11-10-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-
InChIKeyMMHJXSXOWZFGSK-PLNGDYQASA-N
MW427.46 g/mol
LogP0.24
Rot. Bonds4

About (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 23571414) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID23571414
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)C2CCC3C/C=C\CC(NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIInChI=1S/C22H25N3O6/c26-18-12-16(22(30)31-18)24-20(28)17-11-10-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-
InChIKeyMMHJXSXOWZFGSK-PLNGDYQASA-N
XLogP0.24
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Related Compounds

[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 23571405
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-6-(naphthalene-2-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90890743
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90944912
(4S,7S,9Z,11aS)-2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 58741989
(3S,6S,8Z,10aR)-6-benzamido-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58632010
(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91467082
(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91279487
[4-[[(3S,6S,10aS)-3-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 90898260
N-(2-hydroxy-5-oxooxolan-3-yl)-6-(isoquinolin-1-ylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 161315190
2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 75020857
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91453830
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248

Frequently Asked Questions

What is the IUPAC name of (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 23571414) is (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is O=C1CC(NC(=O)C2CCC3C/C=C\CC(NC(=O)c4ccccc4)C(=O)N32)C(O)O1.
What is the InChIKey of (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is MMHJXSXOWZFGSK-PLNGDYQASA-N. The full InChI is InChI=1S/C22H25N3O6/c26-18-12-16(22(30)31-18)24-20(28)17-11-10-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-.
What are the key properties of (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 23571414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).