[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid

C19H24N4O3 — CID 87284112

IUPAC[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid
SMILESNC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C19H24N4O3/c20-17(13-23(9-10-24)19(25)26)14-5-7-22(8-6-14)18-11-15-3-1-2-4-16(15)12-21-18/h1-4,10-12,14,17H,5-9,13,20H2,(H,25,26)
InChIKeyDLYOVZTTXDXABJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.96
Rot. Bonds6

About [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid

[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid (PubChem CID 87284112) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid.

Molecular Properties

Compound Name[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid
PubChem CID87284112
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid
SMILESNC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C19H24N4O3/c20-17(13-23(9-10-24)19(25)26)14-5-7-22(8-6-14)18-11-15-3-1-2-4-16(15)12-21-18/h1-4,10-12,14,17H,5-9,13,20H2,(H,25,26)
InChIKeyDLYOVZTTXDXABJ-UHFFFAOYSA-N
XLogP1.96
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid?
The IUPAC name of [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid (CID 87284112) is [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid.
What is the SMILES notation for [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid?
The canonical SMILES for [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid is NC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1.
What is the InChIKey of [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid?
The InChIKey is DLYOVZTTXDXABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-17(13-23(9-10-24)19(25)26)14-5-7-22(8-6-14)18-11-15-3-1-2-4-16(15)12-21-18/h1-4,10-12,14,17H,5-9,13,20H2,(H,25,26).
What are the key properties of [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid?
[2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid has a molecular weight of 356.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(1-isoquinolin-3-ylpiperidin-4-yl)ethyl]-(2-oxoethyl)carbamic acid is sourced from PubChem (CID 87284112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).