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

C26H30ClN3O3 — CID 22641379

IUPAC4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCOCCCOC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-19-14-26(29-11-10-23(17-29)31-13-3-12-30-2)24-9-8-22(15-25(24)28-19)32-18-21-6-4-20(16-27)5-7-21;/h4-9,14-15,23H,3,10-13,17-18H2,1-2H3;1H
InChIKeyNTNFWJNKANIMTE-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.05
Rot. Bonds9

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

4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 22641379) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
PubChem CID22641379
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCOCCCOC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-19-14-26(29-11-10-23(17-29)31-13-3-12-30-2)24-9-8-22(15-25(24)28-19)32-18-21-6-4-20(16-27)5-7-21;/h4-9,14-15,23H,3,10-13,17-18H2,1-2H3;1H
InChIKeyNTNFWJNKANIMTE-UHFFFAOYSA-N
XLogP5.05
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride (CID 22641379) is 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride is COCCCOC1CCN(c2cc(C)nc3cc(OCc4ccc(C#N)cc4)ccc23)C1.Cl.
What is the InChIKey of 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The InChIKey is NTNFWJNKANIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.ClH/c1-19-14-26(29-11-10-23(17-29)31-13-3-12-30-2)24-9-8-22(15-25(24)28-19)32-18-21-6-4-20(16-27)5-7-21;/h4-9,14-15,23H,3,10-13,17-18H2,1-2H3;1H.
What are the key properties of 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 22641379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).