[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate

C23H29N3O3S — CID 167038033

IUPAC[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate
SMILESNC1CCN(Sc2cccc3c(=O)n(COC(=O)C4CCCCC4)ccc23)C12CC2
InChIInChI=1S/C23H29N3O3S/c24-20-10-14-26(23(20)11-12-23)30-19-8-4-7-18-17(19)9-13-25(21(18)27)15-29-22(28)16-5-2-1-3-6-16/h4,7-9,13,16,20H,1-3,5-6,10-12,14-15,24H2
InChIKeyPVINKUOVQQLUAC-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.66
Rot. Bonds5

About [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate

[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate (PubChem CID 167038033) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate
PubChem CID167038033
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate
SMILESNC1CCN(Sc2cccc3c(=O)n(COC(=O)C4CCCCC4)ccc23)C12CC2
InChIInChI=1S/C23H29N3O3S/c24-20-10-14-26(23(20)11-12-23)30-19-8-4-7-18-17(19)9-13-25(21(18)27)15-29-22(28)16-5-2-1-3-6-16/h4,7-9,13,16,20H,1-3,5-6,10-12,14-15,24H2
InChIKeyPVINKUOVQQLUAC-UHFFFAOYSA-N
XLogP3.66
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate (CID 167038033) is [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate is NC1CCN(Sc2cccc3c(=O)n(COC(=O)C4CCCCC4)ccc23)C12CC2.
What is the InChIKey of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate?
The InChIKey is PVINKUOVQQLUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c24-20-10-14-26(23(20)11-12-23)30-19-8-4-7-18-17(19)9-13-25(21(18)27)15-29-22(28)16-5-2-1-3-6-16/h4,7-9,13,16,20H,1-3,5-6,10-12,14-15,24H2.
What are the key properties of [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate?
[5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate has a molecular weight of 427.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(7-amino-4-azaspiro[2.4]heptan-4-yl)sulfanyl]-1-oxoisoquinolin-2-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 167038033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).