ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate

C31H30N4O4 — CID 170559451

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(-c3cccc4c(N)nccc34)ccc2nn1C1CCOC1
InChIInChI=1S/C31H30N4O4/c1-2-38-30(36)17-21-6-3-4-9-29(21)39-19-28-26-16-20(10-11-27(26)34-35(28)22-13-15-37-18-22)23-7-5-8-25-24(23)12-14-33-31(25)32/h3-12,14,16,22H,2,13,15,17-19H2,1H3,(H2,32,33)
InChIKeyNKZLMPPYGXBQTE-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.48
Rot. Bonds8

About ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559451) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559451
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1c2cc(-c3cccc4c(N)nccc34)ccc2nn1C1CCOC1
InChIInChI=1S/C31H30N4O4/c1-2-38-30(36)17-21-6-3-4-9-29(21)39-19-28-26-16-20(10-11-27(26)34-35(28)22-13-15-37-18-22)23-7-5-8-25-24(23)12-14-33-31(25)32/h3-12,14,16,22H,2,13,15,17-19H2,1H3,(H2,32,33)
InChIKeyNKZLMPPYGXBQTE-UHFFFAOYSA-N
XLogP5.48
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate (CID 170559451) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1c2cc(-c3cccc4c(N)nccc34)ccc2nn1C1CCOC1.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is NKZLMPPYGXBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-2-38-30(36)17-21-6-3-4-9-29(21)39-19-28-26-16-20(10-11-27(26)34-35(28)22-13-15-37-18-22)23-7-5-8-25-24(23)12-14-33-31(25)32/h3-12,14,16,22H,2,13,15,17-19H2,1H3,(H2,32,33).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 522.61 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).