ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C30H30N4O3 — CID 170559519

IUPACethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc4cnc(N)cc34)cc12
InChIInChI=1S/C30H30N4O3/c1-4-36-30(35)15-21-8-5-6-11-28(21)37-18-26-25-14-20(12-13-27(25)34(33-26)19(2)3)23-10-7-9-22-17-32-29(31)16-24(22)23/h5-14,16-17,19H,4,15,18H2,1-3H3,(H2,31,32)
InChIKeyABPFIYRYDFRJKA-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.10
Rot. Bonds8

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

ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559519) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559519
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Nameethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc4cnc(N)cc34)cc12
InChIInChI=1S/C30H30N4O3/c1-4-36-30(35)15-21-8-5-6-11-28(21)37-18-26-25-14-20(12-13-27(25)34(33-26)19(2)3)23-10-7-9-22-17-32-29(31)16-24(22)23/h5-14,16-17,19H,4,15,18H2,1-3H3,(H2,31,32)
InChIKeyABPFIYRYDFRJKA-UHFFFAOYSA-N
XLogP6.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559519) is ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc4cnc(N)cc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is ABPFIYRYDFRJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-4-36-30(35)15-21-8-5-6-11-28(21)37-18-26-25-14-20(12-13-27(25)34(33-26)19(2)3)23-10-7-9-22-17-32-29(31)16-24(22)23/h5-14,16-17,19H,4,15,18H2,1-3H3,(H2,31,32).
What are the key properties of ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 494.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(3-aminoisoquinolin-5-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).