[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate

C22H22N2O2 — CID 5119641

IUPAC[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(CN2CCCC2)c2cccnc12
InChIInChI=1S/C22H22N2O2/c1-16-7-2-3-8-18(16)22(25)26-20-11-10-17(15-24-13-4-5-14-24)19-9-6-12-23-21(19)20/h2-3,6-12H,4-5,13-15H2,1H3
InChIKeyXZWLWCNJEYDAMW-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.36
Rot. Bonds4

About [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate

[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate (PubChem CID 5119641) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
PubChem CID5119641
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(CN2CCCC2)c2cccnc12
InChIInChI=1S/C22H22N2O2/c1-16-7-2-3-8-18(16)22(25)26-20-11-10-17(15-24-13-4-5-14-24)19-9-6-12-23-21(19)20/h2-3,6-12H,4-5,13-15H2,1H3
InChIKeyXZWLWCNJEYDAMW-UHFFFAOYSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-5-(piperidin-1-ylmethyl)quinoline
CID 135293876
[5-(morpholin-4-ylmethyl)quinolin-8-yl] 4-methylbenzoate
CID 5119422
[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate
CID 46843060
5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
CID 37385220
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907
ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
CID 698137
[5-[[ethyl(methyl)amino]methyl]quinolin-8-yl] piperidine-1-carboxylate
CID 91346957
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
CID 168879290
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611
3-(azepan-1-yl)-1-(8-methoxyquinolin-5-yl)propan-1-one
CID 93193167
[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
CID 46187632

Frequently Asked Questions

What is the IUPAC name of [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate?
The IUPAC name of [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate (CID 5119641) is [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate.
What is the SMILES notation for [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate?
The canonical SMILES for [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(CN2CCCC2)c2cccnc12.
What is the InChIKey of [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate?
The InChIKey is XZWLWCNJEYDAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16-7-2-3-8-18(16)22(25)26-20-11-10-17(15-24-13-4-5-14-24)19-9-6-12-23-21(19)20/h2-3,6-12H,4-5,13-15H2,1H3.
What are the key properties of [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate?
[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate has a molecular weight of 346.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate is sourced from PubChem (CID 5119641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).