methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate

C21H27N3O2 — CID 155457970

IUPACmethyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate
SMILESC/N=C/c1ccc(C2CC(C)CN(CCC(=O)OC)C2)c2cccnc12
InChIInChI=1S/C21H27N3O2/c1-15-11-17(14-24(13-15)10-8-20(25)26-3)18-7-6-16(12-22-2)21-19(18)5-4-9-23-21/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3/b22-12+
InChIKeyKMRGENSLDUJPLR-WSDLNYQXSA-N
MW353.47 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate

methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate (PubChem CID 155457970) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate
PubChem CID155457970
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Namemethyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate
SMILESC/N=C/c1ccc(C2CC(C)CN(CCC(=O)OC)C2)c2cccnc12
InChIInChI=1S/C21H27N3O2/c1-15-11-17(14-24(13-15)10-8-20(25)26-3)18-7-6-16(12-22-2)21-19(18)5-4-9-23-21/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3/b22-12+
InChIKeyKMRGENSLDUJPLR-WSDLNYQXSA-N
XLogP3.27
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate (CID 155457970) is methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate is C/N=C/c1ccc(C2CC(C)CN(CCC(=O)OC)C2)c2cccnc12.
What is the InChIKey of methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate?
The InChIKey is KMRGENSLDUJPLR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-11-17(14-24(13-15)10-8-20(25)26-3)18-7-6-16(12-22-2)21-19(18)5-4-9-23-21/h4-7,9,12,15,17H,8,10-11,13-14H2,1-3H3/b22-12+.
What are the key properties of methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate?
methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate has a molecular weight of 353.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-5-[8-(methyliminomethyl)quinolin-5-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 155457970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).