[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate

C21H27N3O3 — CID 58032707

IUPAC[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate
SMILESCNC(=O)COC(=O)CCCC1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C21H27N3O3/c1-22-20(25)15-27-21(26)8-4-5-16-9-11-24(12-10-16)19-13-17-6-2-3-7-18(17)14-23-19/h2-3,6-7,13-14,16H,4-5,8-12,15H2,1H3,(H,22,25)
InChIKeyBJBUFZPEMNGCKA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.91
Rot. Bonds7

About [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate

[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate (PubChem CID 58032707) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate
PubChem CID58032707
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate
SMILESCNC(=O)COC(=O)CCCC1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C21H27N3O3/c1-22-20(25)15-27-21(26)8-4-5-16-9-11-24(12-10-16)19-13-17-6-2-3-7-18(17)14-23-19/h2-3,6-7,13-14,16H,4-5,8-12,15H2,1H3,(H,22,25)
InChIKeyBJBUFZPEMNGCKA-UHFFFAOYSA-N
XLogP2.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]butanoate
CID 58032739
(2-amino-2-oxoethyl) 4-(1-quinolin-3-ylpiperidin-4-yl)butanoate
CID 58032803
(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate
CID 58032757
(2-amino-2-oxoethyl) 4-(1-pyrazin-2-ylpiperidin-4-yl)butanoate
CID 58032790
[2-(methylamino)-2-oxoethyl] N-[2-[1-(6-cyclopropyl-2-pyridinyl)piperidin-4-yl]ethyl]carbamate
CID 68574272
2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid
CID 67136591
(2-amino-2-oxoethyl) 4-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]butanoate;(2-amino-2-oxoethyl) 4-(1-quinolin-3-ylpiperidin-4-yl)butanoate;(2-amino-2-oxoethyl) 4-(1-quinolin-4-ylpiperidin-4-yl)butanoate;[2-(methylamino)-2-oxoethyl] 2-(1-isoquinolin-1-ylpiperidin-4-yl)acetate;[2-(methylamino)-2-oxoethyl] 3-(1-isoquinolin-1-ylpiperidin-4-yl)propanoate;[2-(methylamino)-2-oxoethyl] 4-[1-(1,5-naphthyridin-2-yl)piperidin-4-yl]butanoate;[2-(methylamino)-2-oxoethyl] 4-(1-quinolin-3-ylpiperidin-4-yl)butanoate;[2-(methylamino)-2-oxoethyl] 4-(1-quinolin-4-ylpiperidin-4-yl)butanoate
CID 159944479
[2-(methylamino)-2-oxoethyl] N-[2-[1-[5-(2-methylpropyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 123852280
[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride
CID 66629588
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 140515620
(2-amino-2-oxoethyl) 4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]butanoate
CID 58032679
(2-amino-2-oxoethyl) 3-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]propanoate
CID 58032759

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate (CID 58032707) is [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate is CNC(=O)COC(=O)CCCC1CCN(c2cc3ccccc3cn2)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate?
The InChIKey is BJBUFZPEMNGCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-22-20(25)15-27-21(26)8-4-5-16-9-11-24(12-10-16)19-13-17-6-2-3-7-18(17)14-23-19/h2-3,6-7,13-14,16H,4-5,8-12,15H2,1H3,(H,22,25).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate?
[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate has a molecular weight of 369.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate is sourced from PubChem (CID 58032707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).