[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate

C21H30N4O3 — CID 141225630

IUPAC[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate
SMILESCCC(NC(=O)OCC(O)NC)C1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C21H30N4O3/c1-3-18(24-21(27)28-14-19(26)22-2)16-9-12-25(13-10-16)20-17-7-5-4-6-15(17)8-11-23-20/h4-8,11,16,18-19,22,26H,3,9-10,12-14H2,1-2H3,(H,24,27)
InChIKeyBJTSLSINSNVUDZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.49
Rot. Bonds7

About [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate

[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate (PubChem CID 141225630) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate.

Molecular Properties

Compound Name[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate
PubChem CID141225630
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate
SMILESCCC(NC(=O)OCC(O)NC)C1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C21H30N4O3/c1-3-18(24-21(27)28-14-19(26)22-2)16-9-12-25(13-10-16)20-17-7-5-4-6-15(17)8-11-23-20/h4-8,11,16,18-19,22,26H,3,9-10,12-14H2,1-2H3,(H,24,27)
InChIKeyBJTSLSINSNVUDZ-UHFFFAOYSA-N
XLogP2.49
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate?
The IUPAC name of [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate (CID 141225630) is [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate.
What is the SMILES notation for [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate?
The canonical SMILES for [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate is CCC(NC(=O)OCC(O)NC)C1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate?
The InChIKey is BJTSLSINSNVUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-18(24-21(27)28-14-19(26)22-2)16-9-12-25(13-10-16)20-17-7-5-4-6-15(17)8-11-23-20/h4-8,11,16,18-19,22,26H,3,9-10,12-14H2,1-2H3,(H,24,27).
What are the key properties of [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate?
[2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate has a molecular weight of 386.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(methylamino)ethyl] N-[1-(1-isoquinolin-1-ylpiperidin-4-yl)propyl]carbamate is sourced from PubChem (CID 141225630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).