[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate

C14H16N4O2 — CID 175225949

IUPAC[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2nccc3cc(N)ccc23)C1
InChIInChI=1S/C14H16N4O2/c15-10-1-2-12-9(7-10)3-5-17-13(12)18-6-4-11(8-18)20-14(16)19/h1-3,5,7,11H,4,6,8,15H2,(H2,16,19)
InChIKeyJZBGVLDZBGEVCP-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.49
Rot. Bonds2

About [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate

[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate (PubChem CID 175225949) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
PubChem CID175225949
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2nccc3cc(N)ccc23)C1
InChIInChI=1S/C14H16N4O2/c15-10-1-2-12-9(7-10)3-5-17-13(12)18-6-4-11(8-18)20-14(16)19/h1-3,5,7,11H,4,6,8,15H2,(H2,16,19)
InChIKeyJZBGVLDZBGEVCP-UHFFFAOYSA-N
XLogP1.49
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate?
The IUPAC name of [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate (CID 175225949) is [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate?
The canonical SMILES for [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate is NC(=O)OC1CCN(c2nccc3cc(N)ccc23)C1.
What is the InChIKey of [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate?
The InChIKey is JZBGVLDZBGEVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-10-1-2-12-9(7-10)3-5-17-13(12)18-6-4-11(8-18)20-14(16)19/h1-3,5,7,11H,4,6,8,15H2,(H2,16,19).
What are the key properties of [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate?
[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate has a molecular weight of 272.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175225949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).