4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile

C24H25N3O3 — CID 69288068

IUPAC4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(N2CC[C@H](OCCO)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C24H25N3O3/c1-17-12-24(27-9-8-21(15-27)29-11-10-28)22-7-6-20(13-23(22)26-17)30-16-19-4-2-18(14-25)3-5-19/h2-7,12-13,21,28H,8-11,15-16H2,1H3/t21-/m0/s1
InChIKeyMJSVCBVXUQHWLZ-NRFANRHFSA-N
MW403.48 g/mol
LogP3.58
Rot. Bonds7

About 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile

4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile (PubChem CID 69288068) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
PubChem CID69288068
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
SMILESCc1cc(N2CC[C@H](OCCO)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C24H25N3O3/c1-17-12-24(27-9-8-21(15-27)29-11-10-28)22-7-6-20(13-23(22)26-17)30-16-19-4-2-18(14-25)3-5-19/h2-7,12-13,21,28H,8-11,15-16H2,1H3/t21-/m0/s1
InChIKeyMJSVCBVXUQHWLZ-NRFANRHFSA-N
XLogP3.58
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile (CID 69288068) is 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile is Cc1cc(N2CC[C@H](OCCO)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1.
What is the InChIKey of 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
The InChIKey is MJSVCBVXUQHWLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-12-24(27-9-8-21(15-27)29-11-10-28)22-7-6-20(13-23(22)26-17)30-16-19-4-2-18(14-25)3-5-19/h2-7,12-13,21,28H,8-11,15-16H2,1H3/t21-/m0/s1.
What are the key properties of 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile?
4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile has a molecular weight of 403.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 69288068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).