2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride

C14H18ClN5O3 — CID 17148592

IUPAC2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride
SMILESCOc1cc2c(cc1OC)CN1C(N=C(N)N)=NC(=O)C1C2.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-21-10-4-7-3-9-12(20)17-14(18-13(15)16)19(9)6-8(7)5-11(10)22-2;/h4-5,9H,3,6H2,1-2H3,(H4,15,16,17,18,20);1H
InChIKeyDPFBWMXCPYQQAO-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.02
Rot. Bonds2

About 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride

2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride (PubChem CID 17148592) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride
PubChem CID17148592
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride
SMILESCOc1cc2c(cc1OC)CN1C(N=C(N)N)=NC(=O)C1C2.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-21-10-4-7-3-9-12(20)17-14(18-13(15)16)19(9)6-8(7)5-11(10)22-2;/h4-5,9H,3,6H2,1-2H3,(H4,15,16,17,18,20);1H
InChIKeyDPFBWMXCPYQQAO-UHFFFAOYSA-N
XLogP0.02
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride?
The IUPAC name of 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride (CID 17148592) is 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride.
What is the SMILES notation for 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride?
The canonical SMILES for 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride is COc1cc2c(cc1OC)CN1C(N=C(N)N)=NC(=O)C1C2.Cl.
What is the InChIKey of 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride?
The InChIKey is DPFBWMXCPYQQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-21-10-4-7-3-9-12(20)17-14(18-13(15)16)19(9)6-8(7)5-11(10)22-2;/h4-5,9H,3,6H2,1-2H3,(H4,15,16,17,18,20);1H.
What are the key properties of 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride?
2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride is sourced from PubChem (CID 17148592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).