(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate

C21H16N2O2 — CID 101133326

IUPAC(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate
SMILESNc1nccc2cc(OC(=O)Cc3cccc4ccccc34)ccc12
InChIInChI=1S/C21H16N2O2/c22-21-19-9-8-17(12-16(19)10-11-23-21)25-20(24)13-15-6-3-5-14-4-1-2-7-18(14)15/h1-12H,13H2,(H2,22,23)
InChIKeyYWQUWLZZCDXZQU-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.12
Rot. Bonds3

About (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate

(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate (PubChem CID 101133326) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate
PubChem CID101133326
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate
SMILESNc1nccc2cc(OC(=O)Cc3cccc4ccccc34)ccc12
InChIInChI=1S/C21H16N2O2/c22-21-19-9-8-17(12-16(19)10-11-23-21)25-20(24)13-15-6-3-5-14-4-1-2-7-18(14)15/h1-12H,13H2,(H2,22,23)
InChIKeyYWQUWLZZCDXZQU-UHFFFAOYSA-N
XLogP4.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxyisoquinolin-1-amine
CID 82062973
3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
phenyl 2-perylen-3-ylacetate
CID 170943266
(2-methoxyphenyl) 2-naphthalen-1-ylacetate
CID 836864
naphthalen-2-yl 3-aminopropanoate
CID 82113672
formyl 2-naphthalen-1-ylacetate
CID 57137392
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19123709
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19120754
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19126106
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125547

Frequently Asked Questions

What is the IUPAC name of (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate?
The IUPAC name of (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate (CID 101133326) is (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate.
What is the SMILES notation for (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate?
The canonical SMILES for (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate is Nc1nccc2cc(OC(=O)Cc3cccc4ccccc34)ccc12.
What is the InChIKey of (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate?
The InChIKey is YWQUWLZZCDXZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-21-19-9-8-17(12-16(19)10-11-23-21)25-20(24)13-15-6-3-5-14-4-1-2-7-18(14)15/h1-12H,13H2,(H2,22,23).
What are the key properties of (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate?
(1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate has a molecular weight of 328.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoisoquinolin-6-yl) 2-naphthalen-1-ylacetate is sourced from PubChem (CID 101133326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).