tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate

C27H27N5O4 — CID 155658361

IUPACtert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(Cn2cc3cc(OCC4CC4)c(C#N)cc3n2)c2ccccc2c1=O
InChIInChI=1S/C27H27N5O4/c1-27(2,3)36-25(33)15-32-26(34)21-7-5-4-6-20(21)23(30-32)14-31-13-19-11-24(35-16-17-8-9-17)18(12-28)10-22(19)29-31/h4-7,10-11,13,17H,8-9,14-16H2,1-3H3
InChIKeyRZAGYDYMNMSIGR-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate

tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate (PubChem CID 155658361) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
PubChem CID155658361
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Nametert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(Cn2cc3cc(OCC4CC4)c(C#N)cc3n2)c2ccccc2c1=O
InChIInChI=1S/C27H27N5O4/c1-27(2,3)36-25(33)15-32-26(34)21-7-5-4-6-20(21)23(30-32)14-31-13-19-11-24(35-16-17-8-9-17)18(12-28)10-22(19)29-31/h4-7,10-11,13,17H,8-9,14-16H2,1-3H3
InChIKeyRZAGYDYMNMSIGR-UHFFFAOYSA-N
XLogP3.80
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyclopropylethyl)acetamide
CID 166812733
2-[4-[[7-cyano-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
CID 147835228
1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid
CID 166784490
ethyl 2-[4-[[7-chloro-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 151841369
2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 149204642
tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 159368839
6-(2,2-difluoroethoxy)-2-[[3-(5-hydroxy-6,6-dimethyl-2-oxoheptyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 158407152
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727
tert-butyl 2-[[4-[[6-cyano-5-(2,2-difluoroethoxy)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 166786379
tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate
CID 175752801
6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 151986381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate (CID 155658361) is tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate is CC(C)(C)OC(=O)Cn1nc(Cn2cc3cc(OCC4CC4)c(C#N)cc3n2)c2ccccc2c1=O.
What is the InChIKey of tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The InChIKey is RZAGYDYMNMSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-27(2,3)36-25(33)15-32-26(34)21-7-5-4-6-20(21)23(30-32)14-31-13-19-11-24(35-16-17-8-9-17)18(12-28)10-22(19)29-31/h4-7,10-11,13,17H,8-9,14-16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate has a molecular weight of 485.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 155658361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).