5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine

C38H41ClN8O5 — CID 172943327

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(/C=N/O)ncc2CC1=O.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C=O)ncc2CC1=O.ONCl
InChIInChI=1S/C19H20N4O2.C19H19N3O2.ClH2NO/c20-10-16-17(24)8-13-11-21-14(12-22-25)9-15(13)18(16)23-6-4-19(5-7-23)2-1-3-19;20-10-16-17(24)8-13-11-21-14(12-23)9-15(13)18(16)22-6-4-19(5-7-22)2-1-3-19;1-2-3/h9,11-12,25H,1-8H2;9,11-12H,1-8H2;2-3H/b22-12+;;
InChIKeyZPSQWSKGZHDIJJ-HYSBPSHESA-N
MW725.25 g/mol
LogP5.15
Rot. Bonds4

About 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine

5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine (PubChem CID 172943327) has the molecular formula C38H41ClN8O5 and a molecular weight of 725.25 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine
PubChem CID172943327
Molecular FormulaC38H41ClN8O5
Molecular Weight725.25 g/mol
Exact Mass724.29
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine
SMILESN#CC1=C(N2CCC3(CCC3)CC2)c2cc(/C=N/O)ncc2CC1=O.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C=O)ncc2CC1=O.ONCl
InChIInChI=1S/C19H20N4O2.C19H19N3O2.ClH2NO/c20-10-16-17(24)8-13-11-21-14(12-22-25)9-15(13)18(16)23-6-4-19(5-7-23)2-1-3-19;20-10-16-17(24)8-13-11-21-14(12-23)9-15(13)18(16)22-6-4-19(5-7-22)2-1-3-19;1-2-3/h9,11-12,25H,1-8H2;9,11-12H,1-8H2;2-3H/b22-12+;;
InChIKeyZPSQWSKGZHDIJJ-HYSBPSHESA-N
XLogP5.15
TPSA195.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine (CID 172943327) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine is N#CC1=C(N2CCC3(CCC3)CC2)c2cc(/C=N/O)ncc2CC1=O.N#CC1=C(N2CCC3(CCC3)CC2)c2cc(C=O)ncc2CC1=O.ONCl.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine?
The InChIKey is ZPSQWSKGZHDIJJ-HYSBPSHESA-N. The full InChI is InChI=1S/C19H20N4O2.C19H19N3O2.ClH2NO/c20-10-16-17(24)8-13-11-21-14(12-22-25)9-15(13)18(16)23-6-4-19(5-7-23)2-1-3-19;20-10-16-17(24)8-13-11-21-14(12-23)9-15(13)18(16)22-6-4-19(5-7-22)2-1-3-19;1-2-3/h9,11-12,25H,1-8H2;9,11-12H,1-8H2;2-3H/b22-12+;;.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine?
5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine has a molecular weight of 725.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine is sourced from PubChem (CID 172943327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).