methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate

C20H26N2O2 — CID 8679831

IUPACmethyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2CCCCCCC2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O2/c1-15-16-10-6-7-11-17(16)21-18(19(15)20(23)24-2)14-22-12-8-4-3-5-9-13-22/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
InChIKeyFKQTXHBVHUNUME-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.10
Rot. Bonds3

About methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate

methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate (PubChem CID 8679831) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
PubChem CID8679831
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Namemethyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(CN2CCCCCCC2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O2/c1-15-16-10-6-7-11-17(16)21-18(19(15)20(23)24-2)14-22-12-8-4-3-5-9-13-22/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
InChIKeyFKQTXHBVHUNUME-UHFFFAOYSA-N
XLogP4.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate (CID 8679831) is methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate is COC(=O)c1c(CN2CCCCCCC2)nc2ccccc2c1C.
What is the InChIKey of methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is FKQTXHBVHUNUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-16-10-6-7-11-17(16)21-18(19(15)20(23)24-2)14-22-12-8-4-3-5-9-13-22/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate?
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8679831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).