ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate

C25H27N7OS — CID 166787357

IUPACethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCC5(CC4)CNC5)c3)cc2c1
InChIInChI=1S/C25H27N7OS/c1-16(26)34-23(27)17-2-3-19-13-30-21(11-20(19)10-17)31-24(33)18-4-7-29-22(12-18)32-8-5-25(6-9-32)14-28-15-25/h2-4,7,10-13,26-28H,5-6,8-9,14-15H2,1H3,(H,30,31,33)/b26-16+,27-23-
InChIKeyMVEBYKBSYHCINF-FIKIEOPKSA-N
MW473.61 g/mol
LogP4.13
Rot. Bonds4

About ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate

ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate (PubChem CID 166787357) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
PubChem CID166787357
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Nameethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCC5(CC4)CNC5)c3)cc2c1
InChIInChI=1S/C25H27N7OS/c1-16(26)34-23(27)17-2-3-19-13-30-21(11-20(19)10-17)31-24(33)18-4-7-29-22(12-18)32-8-5-25(6-9-32)14-28-15-25/h2-4,7,10-13,26-28H,5-6,8-9,14-15H2,1H3,(H,30,31,33)/b26-16+,27-23-
InChIKeyMVEBYKBSYHCINF-FIKIEOPKSA-N
XLogP4.13
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The IUPAC name of ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate (CID 166787357) is ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate.
What is the SMILES notation for ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The canonical SMILES for ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccc2cnc(NC(=O)c3ccnc(N4CCC5(CC4)CNC5)c3)cc2c1.
What is the InChIKey of ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
The InChIKey is MVEBYKBSYHCINF-FIKIEOPKSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-16(26)34-23(27)17-2-3-19-13-30-21(11-20(19)10-17)31-24(33)18-4-7-29-22(12-18)32-8-5-25(6-9-32)14-28-15-25/h2-4,7,10-13,26-28H,5-6,8-9,14-15H2,1H3,(H,30,31,33)/b26-16+,27-23-.
What are the key properties of ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate?
ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate has a molecular weight of 473.61 g/mol, XLogP of 4.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate is sourced from PubChem (CID 166787357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).