2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride

C21H35Cl2N5O3 — CID 139699363

IUPAC2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride
SMILESCC(C)COC(=O)CN1CCC(NC(=O)N2CCN(c3ccncc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H33N5O3.2ClH/c1-17(2)16-29-20(27)15-24-9-5-18(6-10-24)23-21(28)26-13-11-25(12-14-26)19-3-7-22-8-4-19;;/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,28);2*1H
InChIKeyOSCUKAIHMGGODX-UHFFFAOYSA-N
MW476.45 g/mol
LogP2.42
Rot. Bonds6

About 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride

2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride (PubChem CID 139699363) has the molecular formula C21H35Cl2N5O3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride
PubChem CID139699363
Molecular FormulaC21H35Cl2N5O3
Molecular Weight476.45 g/mol
Exact Mass475.21
IUPAC Name2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride
SMILESCC(C)COC(=O)CN1CCC(NC(=O)N2CCN(c3ccncc3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H33N5O3.2ClH/c1-17(2)16-29-20(27)15-24-9-5-18(6-10-24)23-21(28)26-13-11-25(12-14-26)19-3-7-22-8-4-19;;/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,28);2*1H
InChIKeyOSCUKAIHMGGODX-UHFFFAOYSA-N
XLogP2.42
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride?
The IUPAC name of 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride (CID 139699363) is 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride.
What is the SMILES notation for 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride?
The canonical SMILES for 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride is CC(C)COC(=O)CN1CCC(NC(=O)N2CCN(c3ccncc3)CC2)CC1.Cl.Cl.
What is the InChIKey of 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride?
The InChIKey is OSCUKAIHMGGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3.2ClH/c1-17(2)16-29-20(27)15-24-9-5-18(6-10-24)23-21(28)26-13-11-25(12-14-26)19-3-7-22-8-4-19;;/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,28);2*1H.
What are the key properties of 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride?
2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride has a molecular weight of 476.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[(4-pyridin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 139699363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).