(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride

C18H37Cl3N4O2 — CID 69329681

IUPAC(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride
SMILESCN1CCC(C2CCN(C(=O)[C@@](C)(N)N3CCOCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H34N4O2.3ClH/c1-18(19,22-11-13-24-14-12-22)17(23)21-9-5-16(6-10-21)15-3-7-20(2)8-4-15;;;/h15-16H,3-14,19H2,1-2H3;3*1H/t18-;;;/m0.../s1
InChIKeyMNSQNQGREOCDLO-LPECGTQYSA-N
MW447.88 g/mol
LogP1.84
Rot. Bonds3

About (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride

(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride (PubChem CID 69329681) has the molecular formula C18H37Cl3N4O2 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride
PubChem CID69329681
Molecular FormulaC18H37Cl3N4O2
Molecular Weight447.88 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride
SMILESCN1CCC(C2CCN(C(=O)[C@@](C)(N)N3CCOCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H34N4O2.3ClH/c1-18(19,22-11-13-24-14-12-22)17(23)21-9-5-16(6-10-21)15-3-7-20(2)8-4-15;;;/h15-16H,3-14,19H2,1-2H3;3*1H/t18-;;;/m0.../s1
InChIKeyMNSQNQGREOCDLO-LPECGTQYSA-N
XLogP1.84
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride (CID 69329681) is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride is CN1CCC(C2CCN(C(=O)[C@@](C)(N)N3CCOCC3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride?
The InChIKey is MNSQNQGREOCDLO-LPECGTQYSA-N. The full InChI is InChI=1S/C18H34N4O2.3ClH/c1-18(19,22-11-13-24-14-12-22)17(23)21-9-5-16(6-10-21)15-3-7-20(2)8-4-15;;;/h15-16H,3-14,19H2,1-2H3;3*1H/t18-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride?
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride has a molecular weight of 447.88 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one;trihydrochloride is sourced from PubChem (CID 69329681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).