(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C19H24N2O3S — CID 40718597

IUPAC(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(C3CCCCC3)C(=O)[C@H]1C2
InChIInChI=1S/C19H24N2O3S/c1-23-16-9-12-8-15-18(22)21(14-6-4-3-5-7-14)19(25)20(15)11-13(12)10-17(16)24-2/h9-10,14-15H,3-8,11H2,1-2H3/t15-/m1/s1
InChIKeyGUDYNPDMLYWECA-OAHLLOKOSA-N
MW360.48 g/mol
LogP2.89
Rot. Bonds3

About (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 40718597) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID40718597
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(C3CCCCC3)C(=O)[C@H]1C2
InChIInChI=1S/C19H24N2O3S/c1-23-16-9-12-8-15-18(22)21(14-6-4-3-5-7-14)19(25)20(15)11-13(12)10-17(16)24-2/h9-10,14-15H,3-8,11H2,1-2H3/t15-/m1/s1
InChIKeyGUDYNPDMLYWECA-OAHLLOKOSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 40718597) is (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(C3CCCCC3)C(=O)[C@H]1C2.
What is the InChIKey of (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is GUDYNPDMLYWECA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-23-16-9-12-8-15-18(22)21(14-6-4-3-5-7-14)19(25)20(15)11-13(12)10-17(16)24-2/h9-10,14-15H,3-8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 360.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 40718597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).