tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C40H51F3N8O3 — CID 166832426

IUPACtert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(N3CCN(C)C(CC)C3)nc2c(COCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C40H51F3N8O3/c1-8-26-18-28-34(30(21-53-24-40(41,42)43)33(26)32-25(3)10-11-31-29(32)19-44-47-31)45-36(50-17-16-48(7)27(9-2)20-50)46-35(28)49-14-12-39(13-15-49)22-51(23-39)37(52)54-38(4,5)6/h8,10-11,18-19,27H,1,9,12-17,20-24H2,2-7H3,(H,44,47)
InChIKeyPHRDFOJYVLTSBW-UHFFFAOYSA-N
MW748.89 g/mol
LogP7.57
Rot. Bonds8

About tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832426) has the molecular formula C40H51F3N8O3 and a molecular weight of 748.89 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID166832426
Molecular FormulaC40H51F3N8O3
Molecular Weight748.89 g/mol
Exact Mass748.40
IUPAC Nametert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(N3CCN(C)C(CC)C3)nc2c(COCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C40H51F3N8O3/c1-8-26-18-28-34(30(21-53-24-40(41,42)43)33(26)32-25(3)10-11-31-29(32)19-44-47-31)45-36(50-17-16-48(7)27(9-2)20-50)46-35(28)49-14-12-39(13-15-49)22-51(23-39)37(52)54-38(4,5)6/h8,10-11,18-19,27H,1,9,12-17,20-24H2,2-7H3,(H,44,47)
InChIKeyPHRDFOJYVLTSBW-UHFFFAOYSA-N
XLogP7.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832426) is tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(N3CCN(C)C(CC)C3)nc2c(COCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.
What is the InChIKey of tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is PHRDFOJYVLTSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3N8O3/c1-8-26-18-28-34(30(21-53-24-40(41,42)43)33(26)32-25(3)10-11-31-29(32)19-44-47-31)45-36(50-17-16-48(7)27(9-2)20-50)46-35(28)49-14-12-39(13-15-49)22-51(23-39)37(52)54-38(4,5)6/h8,10-11,18-19,27H,1,9,12-17,20-24H2,2-7H3,(H,44,47).
What are the key properties of tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 748.89 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-ethenyl-2-(3-ethyl-4-methylpiperazin-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxymethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).