ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate

C25H36N4O5 — CID 24733826

IUPACethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(N2CCc3ccccc3C2CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H36N4O5/c1-2-34-24(31)18-26-25(32)28-10-8-20(9-11-28)29-12-7-19-5-3-4-6-21(19)22(29)17-23(30)27-13-15-33-16-14-27/h3-6,20,22H,2,7-18H2,1H3,(H,26,32)
InChIKeyHHYUBAGHOKZGAG-UHFFFAOYSA-N
MW472.59 g/mol
LogP1.57
Rot. Bonds6

About ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate (PubChem CID 24733826) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate
PubChem CID24733826
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nameethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(N2CCc3ccccc3C2CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H36N4O5/c1-2-34-24(31)18-26-25(32)28-10-8-20(9-11-28)29-12-7-19-5-3-4-6-21(19)22(29)17-23(30)27-13-15-33-16-14-27/h3-6,20,22H,2,7-18H2,1H3,(H,26,32)
InChIKeyHHYUBAGHOKZGAG-UHFFFAOYSA-N
XLogP1.57
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate (CID 24733826) is ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC(N2CCc3ccccc3C2CC(=O)N2CCOCC2)CC1.
What is the InChIKey of ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate?
The InChIKey is HHYUBAGHOKZGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-2-34-24(31)18-26-25(32)28-10-8-20(9-11-28)29-12-7-19-5-3-4-6-21(19)22(29)17-23(30)27-13-15-33-16-14-27/h3-6,20,22H,2,7-18H2,1H3,(H,26,32).
What are the key properties of ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 472.59 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 24733826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).