2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride

C22H44Cl3N5O3 — CID 67762513

IUPAC2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride
SMILESCC(C)COC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H41N5O3.3ClH/c1-18(2)17-30-21(28)7-12-25-10-5-19(6-11-25)24-22(29)27-15-13-26(14-16-27)20-3-8-23-9-4-20;;;/h18-20,23H,3-17H2,1-2H3,(H,24,29);3*1H
InChIKeyVYLDSGYQCVYHDF-UHFFFAOYSA-N
MW532.99 g/mol
LogP2.38
Rot. Bonds7

About 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride

2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride (PubChem CID 67762513) has the molecular formula C22H44Cl3N5O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride
PubChem CID67762513
Molecular FormulaC22H44Cl3N5O3
Molecular Weight532.99 g/mol
Exact Mass531.25
IUPAC Name2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride
SMILESCC(C)COC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H41N5O3.3ClH/c1-18(2)17-30-21(28)7-12-25-10-5-19(6-11-25)24-22(29)27-15-13-26(14-16-27)20-3-8-23-9-4-20;;;/h18-20,23H,3-17H2,1-2H3,(H,24,29);3*1H
InChIKeyVYLDSGYQCVYHDF-UHFFFAOYSA-N
XLogP2.38
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride?
The IUPAC name of 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride (CID 67762513) is 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride.
What is the SMILES notation for 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride?
The canonical SMILES for 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride is CC(C)COC(=O)CCN1CCC(NC(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride?
The InChIKey is VYLDSGYQCVYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O3.3ClH/c1-18(2)17-30-21(28)7-12-25-10-5-19(6-11-25)24-22(29)27-15-13-26(14-16-27)20-3-8-23-9-4-20;;;/h18-20,23H,3-17H2,1-2H3,(H,24,29);3*1H.
What are the key properties of 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride?
2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride has a molecular weight of 532.99 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]propanoate;trihydrochloride is sourced from PubChem (CID 67762513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).