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

C25H28N4O7 — CID 75020878

IUPACN-(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
SMILESO=C1CC(NC(=O)C2COCC3CCCCC(NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C25H28N4O7/c30-20-11-18(25(34)36-20)28-22(31)19-13-35-12-15-6-2-4-8-17(24(33)29(15)19)27-23(32)21-16-7-3-1-5-14(16)9-10-26-21/h1,3,5,7,9-10,15,17-19,25,34H,2,4,6,8,11-13H2,(H,27,32)(H,28,31)
InChIKeyQPXWSOVNNLBWQP-UHFFFAOYSA-N
MW496.52 g/mol
LogP0.25
Rot. Bonds4

About 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

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 (PubChem CID 75020878) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID75020878
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC NameN-(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
SMILESO=C1CC(NC(=O)C2COCC3CCCCC(NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIInChI=1S/C25H28N4O7/c30-20-11-18(25(34)36-20)28-22(31)19-13-35-12-15-6-2-4-8-17(24(33)29(15)19)27-23(32)21-16-7-3-1-5-14(16)9-10-26-21/h1,3,5,7,9-10,15,17-19,25,34H,2,4,6,8,11-13H2,(H,27,32)(H,28,31)
InChIKeyQPXWSOVNNLBWQP-UHFFFAOYSA-N
XLogP0.25
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(NC(=O)C2COCC3CCCCC(NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1.
What is the InChIKey of 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?
The InChIKey is QPXWSOVNNLBWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7/c30-20-11-18(25(34)36-20)28-22(31)19-13-35-12-15-6-2-4-8-17(24(33)29(15)19)27-23(32)21-16-7-3-1-5-14(16)9-10-26-21/h1,3,5,7,9-10,15,17-19,25,34H,2,4,6,8,11-13H2,(H,27,32)(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 496.52 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75020878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).