ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate

C33H36N4O4 — CID 175636577

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C33H36N4O4/c1-5-40-32(38)19-26-7-6-22(13-15-39-4)16-31(26)41-20-29-28-18-25(10-11-30(28)37(36-29)21(2)3)24-9-8-23-12-14-35-33(34)27(23)17-24/h6-12,14,16-18,21H,5,13,15,19-20H2,1-4H3,(H2,34,35)
InChIKeyUOCXMCYSNJBQOB-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.29
Rot. Bonds11

About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate (PubChem CID 175636577) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate
PubChem CID175636577
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
InChIInChI=1S/C33H36N4O4/c1-5-40-32(38)19-26-7-6-22(13-15-39-4)16-31(26)41-20-29-28-18-25(10-11-30(28)37(36-29)21(2)3)24-9-8-23-12-14-35-33(34)27(23)17-24/h6-12,14,16-18,21H,5,13,15,19-20H2,1-4H3,(H2,34,35)
InChIKeyUOCXMCYSNJBQOB-UHFFFAOYSA-N
XLogP6.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.29
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-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate (CID 175636577) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate is CCOC(=O)Cc1ccc(CCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate?
The InChIKey is UOCXMCYSNJBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-5-40-32(38)19-26-7-6-22(13-15-39-4)16-31(26)41-20-29-28-18-25(10-11-30(28)37(36-29)21(2)3)24-9-8-23-12-14-35-33(34)27(23)17-24/h6-12,14,16-18,21H,5,13,15,19-20H2,1-4H3,(H2,34,35).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate has a molecular weight of 552.68 g/mol, XLogP of 6.29, 11 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-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethyl)phenyl]acetate is sourced from PubChem (CID 175636577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).