[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride

C20H27ClN4O3 — CID 66629588

IUPAC[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride
SMILESCNC(=O)COC(=O)NCCC1CCN(c2cncc3ccccc23)CC1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-21-19(25)14-27-20(26)23-9-6-15-7-10-24(11-8-15)18-13-22-12-16-4-2-3-5-17(16)18;/h2-5,12-13,15H,6-11,14H2,1H3,(H,21,25)(H,23,26);1H
InChIKeyVNWQFYAQJHZOBN-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.74
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride

[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride (PubChem CID 66629588) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride
PubChem CID66629588
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride
SMILESCNC(=O)COC(=O)NCCC1CCN(c2cncc3ccccc23)CC1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-21-19(25)14-27-20(26)23-9-6-15-7-10-24(11-8-15)18-13-22-12-16-4-2-3-5-17(16)18;/h2-5,12-13,15H,6-11,14H2,1H3,(H,21,25)(H,23,26);1H
InChIKeyVNWQFYAQJHZOBN-UHFFFAOYSA-N
XLogP2.74
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride?
The IUPAC name of [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride (CID 66629588) is [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride is CNC(=O)COC(=O)NCCC1CCN(c2cncc3ccccc23)CC1.Cl.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride?
The InChIKey is VNWQFYAQJHZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-21-19(25)14-27-20(26)23-9-6-15-7-10-24(11-8-15)18-13-22-12-16-4-2-3-5-17(16)18;/h2-5,12-13,15H,6-11,14H2,1H3,(H,21,25)(H,23,26);1H.
What are the key properties of [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride?
[2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] N-[2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 66629588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).