4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline

C27H40N2O — CID 141053509

IUPAC4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline
SMILESCOc1ccc2ncc(C)c(CCCC3CCCCN3CCC3CCCCC3)c2c1
InChIInChI=1S/C27H40N2O/c1-21-20-28-27-15-14-24(30-2)19-26(27)25(21)13-8-12-23-11-6-7-17-29(23)18-16-22-9-4-3-5-10-22/h14-15,19-20,22-23H,3-13,16-18H2,1-2H3
InChIKeyQLYADSODJOJARZ-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.70
Rot. Bonds8

About 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline

4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline (PubChem CID 141053509) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline.

Molecular Properties

Compound Name4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline
PubChem CID141053509
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline
SMILESCOc1ccc2ncc(C)c(CCCC3CCCCN3CCC3CCCCC3)c2c1
InChIInChI=1S/C27H40N2O/c1-21-20-28-27-15-14-24(30-2)19-26(27)25(21)13-8-12-23-11-6-7-17-29(23)18-16-22-9-4-3-5-10-22/h14-15,19-20,22-23H,3-13,16-18H2,1-2H3
InChIKeyQLYADSODJOJARZ-UHFFFAOYSA-N
XLogP6.70
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline?
The IUPAC name of 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline (CID 141053509) is 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline.
What is the SMILES notation for 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline?
The canonical SMILES for 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline is COc1ccc2ncc(C)c(CCCC3CCCCN3CCC3CCCCC3)c2c1.
What is the InChIKey of 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline?
The InChIKey is QLYADSODJOJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c1-21-20-28-27-15-14-24(30-2)19-26(27)25(21)13-8-12-23-11-6-7-17-29(23)18-16-22-9-4-3-5-10-22/h14-15,19-20,22-23H,3-13,16-18H2,1-2H3.
What are the key properties of 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline?
4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline has a molecular weight of 408.63 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-cyclohexylethyl)piperidin-2-yl]propyl]-6-methoxy-3-methylquinoline is sourced from PubChem (CID 141053509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).