ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate

C33H34N4O3 — CID 170559607

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C33H34N4O3/c1-3-39-32(38)19-27-21(2)8-6-13-31(27)40-20-29-28-18-22(14-15-30(28)37(36-29)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-35-33(26)34/h6-8,11-18,23H,3-5,9-10,19-20H2,1-2H3,(H2,34,35)
InChIKeyZKUMCSJMZAZSGV-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.94
Rot. Bonds8

About ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate (PubChem CID 170559607) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate
PubChem CID170559607
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C33H34N4O3/c1-3-39-32(38)19-27-21(2)8-6-13-31(27)40-20-29-28-18-22(14-15-30(28)37(36-29)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-35-33(26)34/h6-8,11-18,23H,3-5,9-10,19-20H2,1-2H3,(H2,34,35)
InChIKeyZKUMCSJMZAZSGV-UHFFFAOYSA-N
XLogP6.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.94
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-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate (CID 170559607) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cccc1OCc1nn(C2CCCC2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate?
The InChIKey is ZKUMCSJMZAZSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-3-39-32(38)19-27-21(2)8-6-13-31(27)40-20-29-28-18-22(14-15-30(28)37(36-29)23-9-4-5-10-23)24-11-7-12-26-25(24)16-17-35-33(26)34/h6-8,11-18,23H,3-5,9-10,19-20H2,1-2H3,(H2,34,35).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate has a molecular weight of 534.66 g/mol, XLogP of 6.94, 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-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]-6-methylphenyl]acetate is sourced from PubChem (CID 170559607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).