4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride

C23H24ClN3O2 — CID 22641344

IUPAC4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCOC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl
InChIInChI=1S/C23H23N3O2.ClH/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18;/h3-8,11-12,20H,9-10,14-15H2,1-2H3;1H
InChIKeyICYAWHWCHBAHJT-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.64
Rot. Bonds5

About 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride

4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 22641344) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
PubChem CID22641344
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCOC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl
InChIInChI=1S/C23H23N3O2.ClH/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18;/h3-8,11-12,20H,9-10,14-15H2,1-2H3;1H
InChIKeyICYAWHWCHBAHJT-UHFFFAOYSA-N
XLogP4.64
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride (CID 22641344) is 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride is COC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl.
What is the InChIKey of 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The InChIKey is ICYAWHWCHBAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2.ClH/c1-16-11-23(26-10-9-20(14-26)27-2)21-8-7-19(12-22(21)25-16)28-15-18-5-3-17(13-24)4-6-18;/h3-8,11-12,20H,9-10,14-15H2,1-2H3;1H.
What are the key properties of 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 22641344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).