4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile

C22H20BrN3O — CID 22641412

IUPAC4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile
SMILESCc1cc(N2CCCC2)c2cc(Br)c(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C22H20BrN3O/c1-15-10-21(26-8-2-3-9-26)18-11-19(23)22(12-20(18)25-15)27-14-17-6-4-16(13-24)5-7-17/h4-7,10-12H,2-3,8-9,14H2,1H3
InChIKeyNXYXRNQBYSNQPR-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.36
Rot. Bonds4

About 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile

4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile (PubChem CID 22641412) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile
PubChem CID22641412
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile
SMILESCc1cc(N2CCCC2)c2cc(Br)c(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C22H20BrN3O/c1-15-10-21(26-8-2-3-9-26)18-11-19(23)22(12-20(18)25-15)27-14-17-6-4-16(13-24)5-7-17/h4-7,10-12H,2-3,8-9,14H2,1H3
InChIKeyNXYXRNQBYSNQPR-UHFFFAOYSA-N
XLogP5.36
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)amino]methyl]benzonitrile
CID 23433967
4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 10177357
7-[(4-fluorophenoxy)methyl]-2-methyl-4-pyrrolidin-1-ylquinoline
CID 22054474
4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 22641344
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)methyl formate
CID 174433356
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
CID 22641484
2-methyl-7-(pyridin-4-ylmethoxy)-4-pyrrolidin-1-ylquinoline;hydrochloride
CID 22641317
4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 69288068
6-fluoro-7-[(2-fluoro-3-pyridinyl)methoxy]-2-methyl-4-pyrrolidin-1-ylquinoline
CID 10108852
7-(cyclopropylmethoxy)-6-fluoro-2-methyl-4-pyrrolidin-1-ylquinoline
CID 22641395

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile (CID 22641412) is 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile is Cc1cc(N2CCCC2)c2cc(Br)c(OCc3ccc(C#N)cc3)cc2n1.
What is the InChIKey of 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile?
The InChIKey is NXYXRNQBYSNQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-15-10-21(26-8-2-3-9-26)18-11-19(23)22(12-20(18)25-15)27-14-17-6-4-16(13-24)5-7-17/h4-7,10-12H,2-3,8-9,14H2,1H3.
What are the key properties of 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile?
4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile has a molecular weight of 422.33 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 22641412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).