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

C24H26N4O5 — CID 161315190

IUPACN-(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
SMILESO=C1CC(NC(=O)C2CCC3CC=CCC(Nc4nccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C24H26N4O5/c29-20-13-18(24(32)33-20)27-22(30)19-10-9-15-6-2-4-8-17(23(31)28(15)19)26-21-16-7-3-1-5-14(16)11-12-25-21/h1-5,7,11-12,15,17-19,24,32H,6,8-10,13H2,(H,25,26)(H,27,30)
InChIKeyVJKCMCPRIBXEHK-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.48
Rot. Bonds4

About 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

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 (PubChem CID 161315190) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID161315190
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-(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
SMILESO=C1CC(NC(=O)C2CCC3CC=CCC(Nc4nccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C24H26N4O5/c29-20-13-18(24(32)33-20)27-22(30)19-10-9-15-6-2-4-8-17(23(31)28(15)19)26-21-16-7-3-1-5-14(16)11-12-25-21/h1-5,7,11-12,15,17-19,24,32H,6,8-10,13H2,(H,25,26)(H,27,30)
InChIKeyVJKCMCPRIBXEHK-UHFFFAOYSA-N
XLogP1.48
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90876455
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90694713
(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
benzyl (4S,7S,9Z,11aS)-4-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 11635889
N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 75020878
(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
[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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(NC(=O)C2CCC3CC=CCC(Nc4nccc5ccccc45)C(=O)N32)C(O)O1.
What is the InChIKey of 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?
The InChIKey is VJKCMCPRIBXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c29-20-13-18(24(32)33-20)27-22(30)19-10-9-15-6-2-4-8-17(23(31)28(15)19)26-21-16-7-3-1-5-14(16)11-12-25-21/h1-5,7,11-12,15,17-19,24,32H,6,8-10,13H2,(H,25,26)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 450.50 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161315190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).