3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile

C18H17ClN4O2 — CID 71216644

IUPAC3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile
SMILESCOC(O)c1cc(-c2cncn2C)nc2cc(Cl)c(CCC#N)cc12
InChIInChI=1S/C18H17ClN4O2/c1-23-10-21-9-17(23)16-7-13(18(24)25-2)12-6-11(4-3-5-20)14(19)8-15(12)22-16/h6-10,18,24H,3-4H2,1-2H3
InChIKeyHCJPIWNAYBCMGV-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.38
Rot. Bonds5

About 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile

3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile (PubChem CID 71216644) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile
PubChem CID71216644
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile
SMILESCOC(O)c1cc(-c2cncn2C)nc2cc(Cl)c(CCC#N)cc12
InChIInChI=1S/C18H17ClN4O2/c1-23-10-21-9-17(23)16-7-13(18(24)25-2)12-6-11(4-3-5-20)14(19)8-15(12)22-16/h6-10,18,24H,3-4H2,1-2H3
InChIKeyHCJPIWNAYBCMGV-UHFFFAOYSA-N
XLogP3.38
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile?
The IUPAC name of 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile (CID 71216644) is 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile.
What is the SMILES notation for 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile?
The canonical SMILES for 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile is COC(O)c1cc(-c2cncn2C)nc2cc(Cl)c(CCC#N)cc12.
What is the InChIKey of 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile?
The InChIKey is HCJPIWNAYBCMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-23-10-21-9-17(23)16-7-13(18(24)25-2)12-6-11(4-3-5-20)14(19)8-15(12)22-16/h6-10,18,24H,3-4H2,1-2H3.
What are the key properties of 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile?
3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile has a molecular weight of 356.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-4-[hydroxy(methoxy)methyl]-2-(3-methylimidazol-4-yl)quinolin-6-yl]propanenitrile is sourced from PubChem (CID 71216644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).