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

C20H26N4O3 — CID 87283756

IUPAC[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
SMILESCNC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C20H26N4O3/c1-21-18(14-24(10-11-25)20(26)27)15-6-8-23(9-7-15)19-12-16-4-2-3-5-17(16)13-22-19/h2-5,11-13,15,18,21H,6-10,14H2,1H3,(H,26,27)
InChIKeyXICLMOWKQLABSW-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.22
Rot. Bonds7

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

[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid (PubChem CID 87283756) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid.

Molecular Properties

Compound Name[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
PubChem CID87283756
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
SMILESCNC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C20H26N4O3/c1-21-18(14-24(10-11-25)20(26)27)15-6-8-23(9-7-15)19-12-16-4-2-3-5-17(16)13-22-19/h2-5,11-13,15,18,21H,6-10,14H2,1H3,(H,26,27)
InChIKeyXICLMOWKQLABSW-UHFFFAOYSA-N
XLogP2.22
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.22
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-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The IUPAC name of [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid (CID 87283756) is [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid.
What is the SMILES notation for [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The canonical SMILES for [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid is CNC(CN(CC=O)C(=O)O)C1CCN(c2cc3ccccc3cn2)CC1.
What is the InChIKey of [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
The InChIKey is XICLMOWKQLABSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-21-18(14-24(10-11-25)20(26)27)15-6-8-23(9-7-15)19-12-16-4-2-3-5-17(16)13-22-19/h2-5,11-13,15,18,21H,6-10,14H2,1H3,(H,26,27).
What are the key properties of [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid?
[2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid has a molecular weight of 370.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-isoquinolin-3-ylpiperidin-4-yl)-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid is sourced from PubChem (CID 87283756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).