2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride

C18H34Cl3N3O — CID 67545932

IUPAC2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride
SMILESCC[C@H](COC1=CC=CNC1C1CCNCC1)N1CCCC1.Cl.Cl.Cl
InChIInChI=1S/C18H31N3O.3ClH/c1-2-16(21-12-3-4-13-21)14-22-17-6-5-9-20-18(17)15-7-10-19-11-8-15;;;/h5-6,9,15-16,18-20H,2-4,7-8,10-14H2,1H3;3*1H/t16-,18?;;;/m1.../s1
InChIKeyPFLYYDQAUBIYAY-USXISMTISA-N
MW414.85 g/mol
LogP3.51
Rot. Bonds6

About 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride

2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride (PubChem CID 67545932) has the molecular formula C18H34Cl3N3O and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride.

Molecular Properties

Compound Name2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride
PubChem CID67545932
Molecular FormulaC18H34Cl3N3O
Molecular Weight414.85 g/mol
Exact Mass413.18
IUPAC Name2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride
SMILESCC[C@H](COC1=CC=CNC1C1CCNCC1)N1CCCC1.Cl.Cl.Cl
InChIInChI=1S/C18H31N3O.3ClH/c1-2-16(21-12-3-4-13-21)14-22-17-6-5-9-20-18(17)15-7-10-19-11-8-15;;;/h5-6,9,15-16,18-20H,2-4,7-8,10-14H2,1H3;3*1H/t16-,18?;;;/m1.../s1
InChIKeyPFLYYDQAUBIYAY-USXISMTISA-N
XLogP3.51
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride?
The IUPAC name of 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride (CID 67545932) is 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride.
What is the SMILES notation for 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride?
The canonical SMILES for 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride is CC[C@H](COC1=CC=CNC1C1CCNCC1)N1CCCC1.Cl.Cl.Cl.
What is the InChIKey of 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride?
The InChIKey is PFLYYDQAUBIYAY-USXISMTISA-N. The full InChI is InChI=1S/C18H31N3O.3ClH/c1-2-16(21-12-3-4-13-21)14-22-17-6-5-9-20-18(17)15-7-10-19-11-8-15;;;/h5-6,9,15-16,18-20H,2-4,7-8,10-14H2,1H3;3*1H/t16-,18?;;;/m1.../s1.
What are the key properties of 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride?
2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride has a molecular weight of 414.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-3-[(2R)-2-pyrrolidin-1-ylbutoxy]-1,2-dihydropyridine;trihydrochloride is sourced from PubChem (CID 67545932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).