2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid

C20H26N4O3 — CID 67137377

IUPAC2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)CN(CCC1CCN(c2cncc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C20H26N4O3/c1-21-19(25)14-24(20(26)27)11-8-15-6-9-23(10-7-15)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,26,27)
InChIKeyYCXAUUUWYJBKHL-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.57
Rot. Bonds6

About 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid

2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid (PubChem CID 67137377) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
PubChem CID67137377
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)CN(CCC1CCN(c2cncc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C20H26N4O3/c1-21-19(25)14-24(20(26)27)11-8-15-6-9-23(10-7-15)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,26,27)
InChIKeyYCXAUUUWYJBKHL-UHFFFAOYSA-N
XLogP2.57
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The IUPAC name of 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid (CID 67137377) is 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid.
What is the SMILES notation for 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The canonical SMILES for 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid is CNC(=O)CN(CCC1CCN(c2cncc3ccccc23)CC1)C(=O)O.
What is the InChIKey of 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The InChIKey is YCXAUUUWYJBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-21-19(25)14-24(20(26)27)11-8-15-6-9-23(10-7-15)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,26,27).
What are the key properties of 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid has a molecular weight of 370.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isoquinolin-4-ylpiperidin-4-yl)ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67137377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).