(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride

C16H20Cl3N3O3 — CID 154885583

IUPAC(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride
SMILESCO[C@H]1CCNC[C@H]1n1ccnc1-c1cc2c(cc1Cl)OCO2.Cl.Cl
InChIInChI=1S/C16H18ClN3O3.2ClH/c1-21-13-2-3-18-8-12(13)20-5-4-19-16(20)10-6-14-15(7-11(10)17)23-9-22-14;;/h4-7,12-13,18H,2-3,8-9H2,1H3;2*1H/t12-,13+;;/m1../s1
InChIKeyKRFKEYICNDGSNY-VAALMUBNSA-N
MW408.71 g/mol
LogP3.33
Rot. Bonds3

About (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride

(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride (PubChem CID 154885583) has the molecular formula C16H20Cl3N3O3 and a molecular weight of 408.71 g/mol. Its IUPAC name is (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride
PubChem CID154885583
Molecular FormulaC16H20Cl3N3O3
Molecular Weight408.71 g/mol
Exact Mass407.06
IUPAC Name(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride
SMILESCO[C@H]1CCNC[C@H]1n1ccnc1-c1cc2c(cc1Cl)OCO2.Cl.Cl
InChIInChI=1S/C16H18ClN3O3.2ClH/c1-21-13-2-3-18-8-12(13)20-5-4-19-16(20)10-6-14-15(7-11(10)17)23-9-22-14;;/h4-7,12-13,18H,2-3,8-9H2,1H3;2*1H/t12-,13+;;/m1../s1
InChIKeyKRFKEYICNDGSNY-VAALMUBNSA-N
XLogP3.33
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride?
The IUPAC name of (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride (CID 154885583) is (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride.
What is the SMILES notation for (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride?
The canonical SMILES for (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride is CO[C@H]1CCNC[C@H]1n1ccnc1-c1cc2c(cc1Cl)OCO2.Cl.Cl.
What is the InChIKey of (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride?
The InChIKey is KRFKEYICNDGSNY-VAALMUBNSA-N. The full InChI is InChI=1S/C16H18ClN3O3.2ClH/c1-21-13-2-3-18-8-12(13)20-5-4-19-16(20)10-6-14-15(7-11(10)17)23-9-22-14;;/h4-7,12-13,18H,2-3,8-9H2,1H3;2*1H/t12-,13+;;/m1../s1.
What are the key properties of (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride?
(3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride has a molecular weight of 408.71 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[2-(6-chloro-1,3-benzodioxol-5-yl)imidazol-1-yl]-4-methoxypiperidine;dihydrochloride is sourced from PubChem (CID 154885583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).