N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine

C17H20N4O3 — CID 98846267

IUPACN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC[C@H]2CN3CCC[C@H]3CO2)c2ccncc12
InChIInChI=1S/C17H20N4O3/c22-21(23)17-4-3-16(14-5-6-18-9-15(14)17)19-8-13-10-20-7-1-2-12(20)11-24-13/h3-6,9,12-13,19H,1-2,7-8,10-11H2/t12-,13-/m0/s1
InChIKeyJTSOXKWZKAHADI-STQMWFEESA-N
MW328.37 g/mol
LogP2.42
Rot. Bonds4

About N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine

N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine (PubChem CID 98846267) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
PubChem CID98846267
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NC[C@H]2CN3CCC[C@H]3CO2)c2ccncc12
InChIInChI=1S/C17H20N4O3/c22-21(23)17-4-3-16(14-5-6-18-9-15(14)17)19-8-13-10-20-7-1-2-12(20)11-24-13/h3-6,9,12-13,19H,1-2,7-8,10-11H2/t12-,13-/m0/s1
InChIKeyJTSOXKWZKAHADI-STQMWFEESA-N
XLogP2.42
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
CID 129377648
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-nitropyridin-3-amine
CID 78992980
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
CID 79035479
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
4-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methylamino]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 52500858
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
CID 51210488
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 47087232
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 94795824
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
CID 17479691

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine (CID 98846267) is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NC[C@H]2CN3CCC[C@H]3CO2)c2ccncc12.
What is the InChIKey of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine?
The InChIKey is JTSOXKWZKAHADI-STQMWFEESA-N. The full InChI is InChI=1S/C17H20N4O3/c22-21(23)17-4-3-16(14-5-6-18-9-15(14)17)19-8-13-10-20-7-1-2-12(20)11-24-13/h3-6,9,12-13,19H,1-2,7-8,10-11H2/t12-,13-/m0/s1.
What are the key properties of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine?
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine has a molecular weight of 328.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 98846267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).