2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate

C20H36N4O3 — CID 58135857

IUPAC2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCN1CCN(C2CC3CCC(C2)N3CC(=O)OCCN2CCOCC2)CC1
InChIInChI=1S/C20H36N4O3/c1-21-4-6-23(7-5-21)19-14-17-2-3-18(15-19)24(17)16-20(25)27-13-10-22-8-11-26-12-9-22/h17-19H,2-16H2,1H3
InChIKeyPLLKJVNFTXZJNR-UHFFFAOYSA-N
MW380.53 g/mol
LogP0.10
Rot. Bonds6

About 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate

2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 58135857) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID58135857
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCN1CCN(C2CC3CCC(C2)N3CC(=O)OCCN2CCOCC2)CC1
InChIInChI=1S/C20H36N4O3/c1-21-4-6-23(7-5-21)19-14-17-2-3-18(15-19)24(17)16-20(25)27-13-10-22-8-11-26-12-9-22/h17-19H,2-16H2,1H3
InChIKeyPLLKJVNFTXZJNR-UHFFFAOYSA-N
XLogP0.10
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate (CID 58135857) is 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate is CN1CCN(C2CC3CCC(C2)N3CC(=O)OCCN2CCOCC2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is PLLKJVNFTXZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-21-4-6-23(7-5-21)19-14-17-2-3-18(15-19)24(17)16-20(25)27-13-10-22-8-11-26-12-9-22/h17-19H,2-16H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 380.53 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 58135857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).